(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C421H381F13N54O16 — CID 162178575

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC(C)c1ccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1cccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCCCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12.Cc1cc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)ccn1.Cc1cccc(-n2c(-c3ccccc3)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.Cc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(N(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnc(C(C)C)nc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H26FN3O.C30H30FN5O.3C29H23FN4O.2C29H28FN3O.C28H27FN4O.C27H26FN5O.C27H24FN3O.C27H25N3O.C26H23FN4O.C25H26FN3O2.C22H23N3O/c1-20-27-14-15-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-13-7-12-25(33)17-26)23-11-6-10-22(16-23)21-8-4-3-5-9-21;1-20-27-15-16-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-10-6-9-25(33)17-26)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-19-24-9-10-25-28(30(24,2)17-21(18-32)27(19)37)34-29(36(25)23-8-6-7-22(31)16-23)20-11-12-33-26(15-20)35-13-4-3-5-14-35;1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24;1-17-23-10-11-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-5-6-19(30)14-20)22-12-13-32-24-9-4-3-8-21(22)24;1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19;1-17(2)19-7-5-8-20(13-19)28-32-27-25(33(28)23-10-6-9-22(30)14-23)12-11-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17(2)19-8-10-20(11-9-19)28-32-27-25(33(28)23-7-5-6-22(30)14-23)13-12-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17-22-13-14-24-26(28(22,2)16-23(30-3)25(17)34)31-27(18-9-11-20(12-10-18)32(4)5)33(24)21-8-6-7-19(29)15-21;1-15(2)25-30-13-17(14-31-25)26-32-24-22(33(26)19-8-6-7-18(28)11-19)10-9-20-16(3)23(34)21(29-5)12-27(20,24)4;1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21;1-17-8-7-11-21(14-17)30-23-13-12-22-18(2)24(31)20(16-28)15-27(22,3)25(23)29-26(30)19-9-5-4-6-10-19;1-15-11-17(9-10-29-15)25-30-24-22(31(25)20-6-4-5-19(27)12-20)8-7-21-16(2)23(32)18(14-28)13-26(21,24)3;1-15-19-7-8-21-23(25(19,2)14-20(27-3)22(15)30)28-24(16-9-11-31-12-10-16)29(21)18-6-4-5-17(26)13-18;1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h3-13,16-18,20,27H,14-15H2,1-2H3;3-14,17-18,20,27H,15-16H2,1-2H3;6-8,11-12,15-17,19,24H,3-5,9-10,13-14H2,1-2H3;3-10,13-15,17,23H,11-12H2,1-2H3;3-9,12-15,17,23H,10-11H2,1-2H3;3-9,12-14,16-17,23H,10-11H2,1-2H3;5-10,13-15,17-18,24H,11-12H2,1-4H3;5-11,14-15,17-18,24H,12-13H2,1-4H3;6-12,15-17,22H,13-14H2,1-2,4-5H3;6-8,11-16,20H,9-10H2,1-4H3;3-10,14-15,17,22H,11-13H2,1-2H3;4-11,14-15,18,22H,12-13H2,1-3H3;4-6,9-13,16,21H,7-8H2,1-3H3;4-6,13-16,19H,7-12H2,1-2H3;5-7,10-11,14,18H,8-9H2,1-4H3/t2*20-,27-,32-;19-,24-,30-;3*17-,23-,29-;2*18-,24-,29-;17-,22-,28-;16-,20-,27-;17-,22-,27-;18-,22-,27-;16-,21-,26-;15-,19-,25-;14-,18-,22-/m111111111111111/s1
InChIKeyZOSJVAHKSNTIBL-LBRVWSIZSA-N
MW6700.02 g/mol
LogP83.99
Rot. Bonds37

About (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 162178575) has the molecular formula C421H381F13N54O16 and a molecular weight of 6700.02 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID162178575
Molecular FormulaC421H381F13N54O16
Molecular Weight6700.02 g/mol
Exact Mass6695.05
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC(C)c1ccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1cccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCCCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12.Cc1cc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)ccn1.Cc1cccc(-n2c(-c3ccccc3)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.Cc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(N(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnc(C(C)C)nc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C32H26FN3O.C30H30FN5O.3C29H23FN4O.2C29H28FN3O.C28H27FN4O.C27H26FN5O.C27H24FN3O.C27H25N3O.C26H23FN4O.C25H26FN3O2.C22H23N3O/c1-20-27-14-15-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-13-7-12-25(33)17-26)23-11-6-10-22(16-23)21-8-4-3-5-9-21;1-20-27-15-16-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-10-6-9-25(33)17-26)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-19-24-9-10-25-28(30(24,2)17-21(18-32)27(19)37)34-29(36(25)23-8-6-7-22(31)16-23)20-11-12-33-26(15-20)35-13-4-3-5-14-35;1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24;1-17-23-10-11-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-5-6-19(30)14-20)22-12-13-32-24-9-4-3-8-21(22)24;1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19;1-17(2)19-7-5-8-20(13-19)28-32-27-25(33(28)23-10-6-9-22(30)14-23)12-11-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17(2)19-8-10-20(11-9-19)28-32-27-25(33(28)23-7-5-6-22(30)14-23)13-12-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17-22-13-14-24-26(28(22,2)16-23(30-3)25(17)34)31-27(18-9-11-20(12-10-18)32(4)5)33(24)21-8-6-7-19(29)15-21;1-15(2)25-30-13-17(14-31-25)26-32-24-22(33(26)19-8-6-7-18(28)11-19)10-9-20-16(3)23(34)21(29-5)12-27(20,24)4;1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21;1-17-8-7-11-21(14-17)30-23-13-12-22-18(2)24(31)20(16-28)15-27(22,3)25(23)29-26(30)19-9-5-4-6-10-19;1-15-11-17(9-10-29-15)25-30-24-22(31(25)20-6-4-5-19(27)12-20)8-7-21-16(2)23(32)18(14-28)13-26(21,24)3;1-15-19-7-8-21-23(25(19,2)14-20(27-3)22(15)30)28-24(16-9-11-31-12-10-16)29(21)18-6-4-5-17(26)13-18;1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h3-13,16-18,20,27H,14-15H2,1-2H3;3-14,17-18,20,27H,15-16H2,1-2H3;6-8,11-12,15-17,19,24H,3-5,9-10,13-14H2,1-2H3;3-10,13-15,17,23H,11-12H2,1-2H3;3-9,12-15,17,23H,10-11H2,1-2H3;3-9,12-14,16-17,23H,10-11H2,1-2H3;5-10,13-15,17-18,24H,11-12H2,1-4H3;5-11,14-15,17-18,24H,12-13H2,1-4H3;6-12,15-17,22H,13-14H2,1-2,4-5H3;6-8,11-16,20H,9-10H2,1-4H3;3-10,14-15,17,22H,11-13H2,1-2H3;4-11,14-15,18,22H,12-13H2,1-3H3;4-6,9-13,16,21H,7-8H2,1-3H3;4-6,13-16,19H,7-12H2,1-2H3;5-7,10-11,14,18H,8-9H2,1-4H3/t2*20-,27-,32-;19-,24-,30-;3*17-,23-,29-;2*18-,24-,29-;17-,22-,28-;16-,20-,27-;17-,22-,27-;18-,22-,27-;16-,21-,26-;15-,19-,25-;14-,18-,22-/m111111111111111/s1
InChIKeyZOSJVAHKSNTIBL-LBRVWSIZSA-N
XLogP83.99
TPSA927.85 Ų
H-Bond Donors
H-Bond Acceptors67
Rotatable Bonds37
Heavy Atoms504
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006700.02
LogP ≤ 583.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1067

Analyze (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 162178575) is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is CC(C)c1ccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.CC(C)c1cccc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(N5CCCCC5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cnc5ccccc5c4)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12.Cc1cc(-c2nc3c(n2-c2cccc(F)c2)CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)ccn1.Cc1cccc(-n2c(-c3ccccc3)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.Cc1cccc(-n2c(C)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)c1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(N(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnc(C(C)C)nc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is ZOSJVAHKSNTIBL-LBRVWSIZSA-N. The full InChI is InChI=1S/2C32H26FN3O.C30H30FN5O.3C29H23FN4O.2C29H28FN3O.C28H27FN4O.C27H26FN5O.C27H24FN3O.C27H25N3O.C26H23FN4O.C25H26FN3O2.C22H23N3O/c1-20-27-14-15-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-13-7-12-25(33)17-26)23-11-6-10-22(16-23)21-8-4-3-5-9-21;1-20-27-15-16-28-30(32(27,2)18-24(19-34)29(20)37)35-31(36(28)26-10-6-9-25(33)17-26)23-13-11-22(12-14-23)21-7-4-3-5-8-21;1-19-24-9-10-25-28(30(24,2)17-21(18-32)27(19)37)34-29(36(25)23-8-6-7-22(31)16-23)20-11-12-33-26(15-20)35-13-4-3-5-14-35;1-17-23-11-12-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-3-6-19(30)14-20)22-8-4-10-24-21(22)9-5-13-32-24;1-17-23-10-11-25-27(29(23,2)15-18(16-31)26(17)35)33-28(34(25)20-7-5-6-19(30)14-20)22-12-13-32-24-9-4-3-8-21(22)24;1-17-23-10-11-25-27(29(23,2)14-20(15-31)26(17)35)33-28(34(25)22-8-5-7-21(30)13-22)19-12-18-6-3-4-9-24(18)32-16-19;1-17(2)19-7-5-8-20(13-19)28-32-27-25(33(28)23-10-6-9-22(30)14-23)12-11-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17(2)19-8-10-20(11-9-19)28-32-27-25(33(28)23-7-5-6-22(30)14-23)13-12-24-18(3)26(34)21(16-31)15-29(24,27)4;1-17-22-13-14-24-26(28(22,2)16-23(30-3)25(17)34)31-27(18-9-11-20(12-10-18)32(4)5)33(24)21-8-6-7-19(29)15-21;1-15(2)25-30-13-17(14-31-25)26-32-24-22(33(26)19-8-6-7-18(28)11-19)10-9-20-16(3)23(34)21(29-5)12-27(20,24)4;1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21;1-17-8-7-11-21(14-17)30-23-13-12-22-18(2)24(31)20(16-28)15-27(22,3)25(23)29-26(30)19-9-5-4-6-10-19;1-15-11-17(9-10-29-15)25-30-24-22(31(25)20-6-4-5-19(27)12-20)8-7-21-16(2)23(32)18(14-28)13-26(21,24)3;1-15-19-7-8-21-23(25(19,2)14-20(27-3)22(15)30)28-24(16-9-11-31-12-10-16)29(21)18-6-4-5-17(26)13-18;1-13-6-5-7-17(10-13)25-15(3)24-21-19(25)9-8-18-14(2)20(26)16(12-23)11-22(18,21)4/h3-13,16-18,20,27H,14-15H2,1-2H3;3-14,17-18,20,27H,15-16H2,1-2H3;6-8,11-12,15-17,19,24H,3-5,9-10,13-14H2,1-2H3;3-10,13-15,17,23H,11-12H2,1-2H3;3-9,12-15,17,23H,10-11H2,1-2H3;3-9,12-14,16-17,23H,10-11H2,1-2H3;5-10,13-15,17-18,24H,11-12H2,1-4H3;5-11,14-15,17-18,24H,12-13H2,1-4H3;6-12,15-17,22H,13-14H2,1-2,4-5H3;6-8,11-16,20H,9-10H2,1-4H3;3-10,14-15,17,22H,11-13H2,1-2H3;4-11,14-15,18,22H,12-13H2,1-3H3;4-6,9-13,16,21H,7-8H2,1-3H3;4-6,13-16,19H,7-12H2,1-2H3;5-7,10-11,14,18H,8-9H2,1-4H3/t2*20-,27-,32-;19-,24-,30-;3*17-,23-,29-;2*18-,24-,29-;17-,22-,28-;16-,20-,27-;17-,22-,27-;18-,22-,27-;16-,21-,26-;15-,19-,25-;14-,18-,22-/m111111111111111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 6700.02 g/mol, XLogP of 83.99, 37 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methylphenyl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-methyl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(2-piperidin-1-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 162178575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).