(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C163H139F6N21O6 — CID 157094440

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(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(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)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.Cc1nc2c(n1-c1cccc(F)c1)CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/3C29H23FN4O.C29H28FN3O.C26H22FN3O.C21H20FN3O/c1-17-23-11-12-25-27(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;1-16-21-11-12-22-24(26(21,2)14-18(15-28)23(16)31)29-25(17-7-4-3-5-8-17)30(22)20-10-6-9-19(27)13-20;1-12-17-7-8-18-20(21(17,3)10-14(11-23)19(12)26)24-13(2)25(18)16-6-4-5-15(22)9-16/h3-10,13-15,17,23H,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;3-10,13-14,16,21H,11-12H2,1-2H3;4-6,9-10,12,17H,7-8H2,1-3H3/t3*17-,23-,29-;18-,24-,29-;16-,21-,26-;12-,17-,21-/m111111/s1
InChIKeyAFAUFTANTJPXEW-GFXWAOEFSA-N
MW2602.03 g/mol
LogP32.41
Rot. Bonds12

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 157094440) has the molecular formula C163H139F6N21O6 and a molecular weight of 2602.03 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID157094440
Molecular FormulaC163H139F6N21O6
Molecular Weight2602.03 g/mol
Exact Mass2600.11
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCC(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(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)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.Cc1nc2c(n1-c1cccc(F)c1)CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/3C29H23FN4O.C29H28FN3O.C26H22FN3O.C21H20FN3O/c1-17-23-11-12-25-27(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;1-16-21-11-12-22-24(26(21,2)14-18(15-28)23(16)31)29-25(17-7-4-3-5-8-17)30(22)20-10-6-9-19(27)13-20;1-12-17-7-8-18-20(21(17,3)10-14(11-23)19(12)26)24-13(2)25(18)16-6-4-5-15(22)9-16/h3-10,13-15,17,23H,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;3-10,13-14,16,21H,11-12H2,1-2H3;4-6,9-10,12,17H,7-8H2,1-3H3/t3*17-,23-,29-;18-,24-,29-;16-,21-,26-;12-,17-,21-/m111111/s1
InChIKeyAFAUFTANTJPXEW-GFXWAOEFSA-N
XLogP32.41
TPSA390.75 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002602.03
LogP ≤ 532.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 146814930
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 147703939
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 148782339
3-(3-fluorophenyl)-6-methyl-7-oxo-2-quinolin-5-yl-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375634
(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375637
(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379786
(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685512
8-[4-[1,1-Bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;1-[4-[5-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]hexan-3-yl]phenyl]-5-hydroxyhex-4-en-3-one;2-[3-[5-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]hexan-3-yl]phenyl]-1-phenylbenzimidazole;5-fluoro-3-[2-(5-fluoro-1-phenylindol-3-yl)propan-2-yl]-1-phenylindole;bis(iridium);3-[2-(5-methyl-1-phenylindol-3-yl)propan-2-yl]-1-phenyl-5-(trifluoromethyl)indole;tris(2-phenylpyridine);platinum;trimethyl-[3-[2-(5-methyl-1-phenylindol-3-yl)propan-2-yl]-1-phenylindol-5-yl]silane
CID 157160871
10-(4-Ethylpiperidine-1-carbonyl)-3-(2-imidazo[1,2-a]pyridin-3-yl-5-oxocyclopenten-1-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;2-[6-fluoro-10-(3,3,4,5,5-pentafluoro-4-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;2-[6-fluoro-10-(2,2,6-trifluoro-6-methylmorpholine-4-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;2-[6-fluoro-10-(3,3,5-trifluoro-5-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
CID 157179131
CID 157192347
CID 157192347
4-(3-Tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157242622
(12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one
CID 157303144

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 157094440) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is 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(-c4cccc5ncccc45)n(-c4cccc(F)c4)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccccc4)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.Cc1nc2c(n1-c1cccc(F)c1)CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is AFAUFTANTJPXEW-GFXWAOEFSA-N. The full InChI is InChI=1S/3C29H23FN4O.C29H28FN3O.C26H22FN3O.C21H20FN3O/c1-17-23-11-12-25-27(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;1-16-21-11-12-22-24(26(21,2)14-18(15-28)23(16)31)29-25(17-7-4-3-5-8-17)30(22)20-10-6-9-19(27)13-20;1-12-17-7-8-18-20(21(17,3)10-14(11-23)19(12)26)24-13(2)25(18)16-6-4-5-15(22)9-16/h3-10,13-15,17,23H,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;3-10,13-14,16,21H,11-12H2,1-2H3;4-6,9-10,12,17H,7-8H2,1-3H3/t3*17-,23-,29-;18-,24-,29-;16-,21-,26-;12-,17-,21-/m111111/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 2602.03 g/mol, XLogP of 32.41, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-phenyl-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-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)-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 157094440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).