3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C244H212F28N40O20S — CID 163578582

IUPAC3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=S1(=O)CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.Cc1nc(F)c(F)c(N2CCCC2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N2CCC[C@H]2C(=O)C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C30H22F4N4O2.C29H27F3N6O3.C28H26F3N5O3S.C27H23F3N4O2.2C27H25F3N4O2.C26H22F3N5O2.2C25H21F3N4O2/c31-24-27(25(32)29(34)38-28(24)33)35-21(15-17-9-3-1-4-10-17)23(39)16-22-30(40)37-20-14-8-7-13-19(20)26(36-22)18-11-5-2-6-12-18;1-17(39)37-11-13-38(14-12-37)26-23(30)27(32)36-28(24(26)31)33-16-19(40)15-22-29(41)35-21-10-6-5-9-20(21)25(34-22)18-7-3-2-4-8-18;1-40(39)13-11-36(12-14-40)25-22(29)26(31)35-27(23(25)30)32-16-18(37)15-21-28(38)34-20-10-6-5-9-19(20)24(33-21)17-7-3-2-4-8-17;1-15-22(28)25(23(29)26(30)31-15)34-13-7-12-20(34)21(35)14-19-27(36)33-18-11-6-5-10-17(18)24(32-19)16-8-3-2-4-9-16;2*1-14(2)23(34-25-21(28)15(3)31-26(30)22(25)29)20(35)13-19-27(36)33-18-12-8-7-11-17(18)24(32-19)16-9-5-4-6-10-16;1-14-19(27)22(20(28)23(29)30-14)34-13-7-12-18(34)25(35)33-24-26(36)31-17-11-6-5-10-16(17)21(32-24)15-8-3-2-4-9-15;2*1-13(29-23-20(26)14(2)30-24(28)21(23)27)19(33)12-18-25(34)32-17-11-7-6-10-16(17)22(31-18)15-8-4-3-5-9-15/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);2-10,21H,1,11-16H2,(H,32,35)(H,34,38);2-6,8-11,19-20H,7,12-14H2,1H3,(H,33,36);2*4-12,14,19,23H,13H2,1-3H3,(H,31,34)(H,33,36);2-6,8-11,18,24H,7,12-13H2,1H3,(H,31,36)(H,33,35);2*3-11,13,18H,12H2,1-2H3,(H,29,30)(H,32,34)/t21-,22?;;;19-,20+;2*19?,23-;18?,24-;2*13-,18?/m0..110110/s1
InChIKeyGFPZXFWBHJMPCM-QARGQPGZSA-N
MW4588.65 g/mol
LogP39.42
Rot. Bonds57

About 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 163578582) has the molecular formula C244H212F28N40O20S and a molecular weight of 4588.65 g/mol. Its IUPAC name is 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID163578582
Molecular FormulaC244H212F28N40O20S
Molecular Weight4588.65 g/mol
Exact Mass4585.61
IUPAC Name3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=S1(=O)CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.Cc1nc(F)c(F)c(N2CCCC2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N2CCC[C@H]2C(=O)C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C30H22F4N4O2.C29H27F3N6O3.C28H26F3N5O3S.C27H23F3N4O2.2C27H25F3N4O2.C26H22F3N5O2.2C25H21F3N4O2/c31-24-27(25(32)29(34)38-28(24)33)35-21(15-17-9-3-1-4-10-17)23(39)16-22-30(40)37-20-14-8-7-13-19(20)26(36-22)18-11-5-2-6-12-18;1-17(39)37-11-13-38(14-12-37)26-23(30)27(32)36-28(24(26)31)33-16-19(40)15-22-29(41)35-21-10-6-5-9-20(21)25(34-22)18-7-3-2-4-8-18;1-40(39)13-11-36(12-14-40)25-22(29)26(31)35-27(23(25)30)32-16-18(37)15-21-28(38)34-20-10-6-5-9-19(20)24(33-21)17-7-3-2-4-8-17;1-15-22(28)25(23(29)26(30)31-15)34-13-7-12-20(34)21(35)14-19-27(36)33-18-11-6-5-10-17(18)24(32-19)16-8-3-2-4-9-16;2*1-14(2)23(34-25-21(28)15(3)31-26(30)22(25)29)20(35)13-19-27(36)33-18-12-8-7-11-17(18)24(32-19)16-9-5-4-6-10-16;1-14-19(27)22(20(28)23(29)30-14)34-13-7-12-18(34)25(35)33-24-26(36)31-17-11-6-5-10-16(17)21(32-24)15-8-3-2-4-9-15;2*1-13(29-23-20(26)14(2)30-24(28)21(23)27)19(33)12-18-25(34)32-17-11-7-6-10-16(17)22(31-18)15-8-4-3-5-9-15/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);2-10,21H,1,11-16H2,(H,32,35)(H,34,38);2-6,8-11,19-20H,7,12-14H2,1H3,(H,33,36);2*4-12,14,19,23H,13H2,1-3H3,(H,31,34)(H,33,36);2-6,8-11,18,24H,7,12-13H2,1H3,(H,31,36)(H,33,35);2*3-11,13,18H,12H2,1-2H3,(H,29,30)(H,32,34)/t21-,22?;;;19-,20+;2*19?,23-;18?,24-;2*13-,18?/m0..110110/s1
InChIKeyGFPZXFWBHJMPCM-QARGQPGZSA-N
XLogP39.42
TPSA789.36 Ų
H-Bond Donors17
H-Bond Acceptors49
Rotatable Bonds57
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004588.65
LogP ≤ 539.42
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1049

Analyze 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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What is the IUPAC name of 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 163578582) is 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is C=S1(=O)CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.Cc1nc(F)c(F)c(N2CCCC2C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N2CCC[C@H]2C(=O)C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1nc(F)c(F)c(N[C@H](C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)C(C)C)c1F.Cc1nc(F)c(F)c(N[C@H](C)C(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F.
What is the InChIKey of 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GFPZXFWBHJMPCM-QARGQPGZSA-N. The full InChI is InChI=1S/C30H22F4N4O2.C29H27F3N6O3.C28H26F3N5O3S.C27H23F3N4O2.2C27H25F3N4O2.C26H22F3N5O2.2C25H21F3N4O2/c31-24-27(25(32)29(34)38-28(24)33)35-21(15-17-9-3-1-4-10-17)23(39)16-22-30(40)37-20-14-8-7-13-19(20)26(36-22)18-11-5-2-6-12-18;1-17(39)37-11-13-38(14-12-37)26-23(30)27(32)36-28(24(26)31)33-16-19(40)15-22-29(41)35-21-10-6-5-9-20(21)25(34-22)18-7-3-2-4-8-18;1-40(39)13-11-36(12-14-40)25-22(29)26(31)35-27(23(25)30)32-16-18(37)15-21-28(38)34-20-10-6-5-9-19(20)24(33-21)17-7-3-2-4-8-17;1-15-22(28)25(23(29)26(30)31-15)34-13-7-12-20(34)21(35)14-19-27(36)33-18-11-6-5-10-17(18)24(32-19)16-8-3-2-4-9-16;2*1-14(2)23(34-25-21(28)15(3)31-26(30)22(25)29)20(35)13-19-27(36)33-18-12-8-7-11-17(18)24(32-19)16-9-5-4-6-10-16;1-14-19(27)22(20(28)23(29)30-14)34-13-7-12-18(34)25(35)33-24-26(36)31-17-11-6-5-10-16(17)21(32-24)15-8-3-2-4-9-15;2*1-13(29-23-20(26)14(2)30-24(28)21(23)27)19(33)12-18-25(34)32-17-11-7-6-10-16(17)22(31-18)15-8-4-3-5-9-15/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);2-10,21H,1,11-16H2,(H,32,35)(H,34,38);2-6,8-11,19-20H,7,12-14H2,1H3,(H,33,36);2*4-12,14,19,23H,13H2,1-3H3,(H,31,34)(H,33,36);2-6,8-11,18,24H,7,12-13H2,1H3,(H,31,36)(H,33,35);2*3-11,13,18H,12H2,1-2H3,(H,29,30)(H,32,34)/t21-,22?;;;19-,20+;2*19?,23-;18?,24-;2*13-,18?/m0..110110/s1.
What are the key properties of 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 4588.65 g/mol, XLogP of 39.42, 57 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-acetylpiperazin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidine-2-carboxamide;3-[(3S)-2-oxo-4-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[[3,5,6-trifluoro-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-2-pyridinyl]amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3R)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5-trifluoro-6-methyl-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5-trifluoro-6-methyl-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).