(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate

C304H281F9N42O21S2 — CID 164955676

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate
SMILESCC(=O)CCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)N(C)C)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(N4CCCC4)c3CC[C@H]12.C[C@]1(CCCO)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H31FN4O2.C32H25FN4O.C31H30FN5O2.C31H29FN4O3.C31H29FN4O2.C30H29FN4O3S.2C30H27FN4O2.C29H27FN4O3S.C28H27N5O/c1-31(13-5-15-38)26-11-10-23-27(22-6-3-4-7-24(22)33)36-30(20-12-14-35-25(16-20)19-8-9-19)37-28(23)32(26,2)17-21(18-34)29(31)39;1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20;1-18-24-11-10-23-27(22-7-5-6-8-25(22)32)35-30(36-29(23)31(24,2)16-20(17-33)28(18)39)19-13-14-34-21(15-19)9-12-26(38)37(3)4;1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30;1-18(37)7-6-8-22-15-20(13-14-34-22)30-35-27(23-9-4-5-10-26(23)32)24-11-12-25-19(2)28(38)21(17-33)16-31(25,3)29(24)36-30;1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29;2*1-17(36)8-9-21-14-19(12-13-33-21)29-34-26(22-6-4-5-7-25(22)31)23-10-11-24-18(2)27(37)20(16-32)15-30(24,3)28(23)35-29;1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28;1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,6-7,12,14,16-17,19,26,38H,5,8-11,13,15H2,1-2H3;3-12,15-16,18-19,25H,13-14H2,1-2H3;5-8,13-16,18,24H,9-12H2,1-4H3;5-8,13-16,18,24H,4,9-12H2,1-3H3;4-5,9-10,13-16,19,25H,6-8,11-12H2,1-3H3;5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3;2*4-7,12-15,18,24H,8-11H2,1-3H3;5-8,11-14,17,23H,4,9-10,16H2,1-3H3;3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t26-,31-,32-;19-,25-,32-;2*18-,24-,31-;19-,25-,31-;3*18-,24-,30-;17-,23-,29-;17-,22-,28-/m1111111111/s1
InChIKeyBDELYAFXXVRNJD-FCWLJLDDSA-N
MW5093.98 g/mol
LogP53.35
Rot. Bonds49

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate (PubChem CID 164955676) has the molecular formula C304H281F9N42O21S2 and a molecular weight of 5093.98 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate
PubChem CID164955676
Molecular FormulaC304H281F9N42O21S2
Molecular Weight5093.98 g/mol
Exact Mass5090.15
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate
SMILESCC(=O)CCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)N(C)C)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(N4CCCC4)c3CC[C@H]12.C[C@]1(CCCO)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H31FN4O2.C32H25FN4O.C31H30FN5O2.C31H29FN4O3.C31H29FN4O2.C30H29FN4O3S.2C30H27FN4O2.C29H27FN4O3S.C28H27N5O/c1-31(13-5-15-38)26-11-10-23-27(22-6-3-4-7-24(22)33)36-30(20-12-14-35-25(16-20)19-8-9-19)37-28(23)32(26,2)17-21(18-34)29(31)39;1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20;1-18-24-11-10-23-27(22-7-5-6-8-25(22)32)35-30(36-29(23)31(24,2)16-20(17-33)28(18)39)19-13-14-34-21(15-19)9-12-26(38)37(3)4;1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30;1-18(37)7-6-8-22-15-20(13-14-34-22)30-35-27(23-9-4-5-10-26(23)32)24-11-12-25-19(2)28(38)21(17-33)16-31(25,3)29(24)36-30;1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29;2*1-17(36)8-9-21-14-19(12-13-33-21)29-34-26(22-6-4-5-7-25(22)31)23-10-11-24-18(2)27(37)20(16-32)15-30(24,3)28(23)35-29;1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28;1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,6-7,12,14,16-17,19,26,38H,5,8-11,13,15H2,1-2H3;3-12,15-16,18-19,25H,13-14H2,1-2H3;5-8,13-16,18,24H,9-12H2,1-4H3;5-8,13-16,18,24H,4,9-12H2,1-3H3;4-5,9-10,13-16,19,25H,6-8,11-12H2,1-3H3;5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3;2*4-7,12-15,18,24H,8-11H2,1-3H3;5-8,11-14,17,23H,4,9-10,16H2,1-3H3;3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t26-,31-,32-;19-,25-,32-;2*18-,24-,31-;19-,25-,31-;3*18-,24-,30-;17-,23-,29-;17-,22-,28-/m1111111111/s1
InChIKeyBDELYAFXXVRNJD-FCWLJLDDSA-N
XLogP53.35
TPSA984.87 Ų
H-Bond Donors1
H-Bond Acceptors62
Rotatable Bonds49
Heavy Atoms378
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005093.98
LogP ≤ 553.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1062

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate (CID 164955676) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate is CC(=O)CCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCOC(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)CCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.CCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(CCC(=O)N(C)C)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(N4CCCC4)c3CC[C@H]12.C[C@]1(CCCO)C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate?
The InChIKey is BDELYAFXXVRNJD-FCWLJLDDSA-N. The full InChI is InChI=1S/C32H31FN4O2.C32H25FN4O.C31H30FN5O2.C31H29FN4O3.C31H29FN4O2.C30H29FN4O3S.2C30H27FN4O2.C29H27FN4O3S.C28H27N5O/c1-31(13-5-15-38)26-11-10-23-27(22-6-3-4-7-24(22)33)36-30(20-12-14-35-25(16-20)19-8-9-19)37-28(23)32(26,2)17-21(18-34)29(31)39;1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(37-30(24)32(25,2)16-22(17-34)29(19)38)21-12-15-27(35-18-21)20-8-4-3-5-9-20;1-18-24-11-10-23-27(22-7-5-6-8-25(22)32)35-30(36-29(23)31(24,2)16-20(17-33)28(18)39)19-13-14-34-21(15-19)9-12-26(38)37(3)4;1-4-39-26(37)12-9-21-15-19(13-14-34-21)30-35-27(22-7-5-6-8-25(22)32)23-10-11-24-18(2)28(38)20(17-33)16-31(24,3)29(23)36-30;1-18(37)7-6-8-22-15-20(13-14-34-22)30-35-27(23-9-4-5-10-26(23)32)24-11-12-25-19(2)28(38)21(17-33)16-31(25,3)29(24)36-30;1-4-39(37,38)14-12-21-15-19(11-13-33-21)29-34-26(22-7-5-6-8-25(22)31)23-9-10-24-18(2)27(36)20(17-32)16-30(24,3)28(23)35-29;2*1-17(36)8-9-21-14-19(12-13-33-21)29-34-26(22-6-4-5-7-25(22)31)23-10-11-24-18(2)27(37)20(16-32)15-30(24,3)28(23)35-29;1-4-38(36,37)16-20-13-18(11-12-32-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26(35)19(15-31)14-29(23,3)27(22)34-28;1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,6-7,12,14,16-17,19,26,38H,5,8-11,13,15H2,1-2H3;3-12,15-16,18-19,25H,13-14H2,1-2H3;5-8,13-16,18,24H,9-12H2,1-4H3;5-8,13-16,18,24H,4,9-12H2,1-3H3;4-5,9-10,13-16,19,25H,6-8,11-12H2,1-3H3;5-8,11,13,15-16,18,24H,4,9-10,12,14H2,1-3H3;2*4-7,12-15,18,24H,8-11H2,1-3H3;5-8,11-14,17,23H,4,9-10,16H2,1-3H3;3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t26-,31-,32-;19-,25-,32-;2*18-,24-,31-;19-,25-,31-;3*18-,24-,30-;17-,23-,29-;17-,22-,28-/m1111111111/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate has a molecular weight of 5093.98 g/mol, XLogP of 53.35, 49 rotatable bonds, 1 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]-N,N-dimethylpropanamide;(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-(3-hydroxypropyl)-7,10a-dimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(2-ethylsulfonylethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;bis((6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(3-oxobutyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile);(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(4-oxopentyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-(6-phenyl-3-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile;ethyl 3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoate is sourced from PubChem (CID 164955676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).