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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C237H192F34N40O21S — CID 159710338

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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(C)[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.CC(C)[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCS(=O)(=O)CC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCCN1c1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1CC(=O)[C@@H]1CCCN1c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C30H22F4N4O2.C29H27F3N6O3.C27H24F3N5O4S.C26H20F4N4O2.2C26H22F4N4O2.C25H19F4N5O2.2C24H18F4N4O2/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;28-21-24(35-10-12-40(38,39)13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;27-20-23(21(28)25(30)33-24(20)29)34-12-6-11-18(34)19(35)13-17-26(36)32-16-10-5-4-9-15(16)22(31-17)14-7-2-1-3-8-14;2*1-13(2)21(33-23-19(27)24(29)34-25(30)20(23)28)18(35)12-17-26(36)32-16-11-7-6-10-15(16)22(31-17)14-8-4-3-5-9-14;26-17-20(18(27)22(29)32-21(17)28)34-12-6-11-16(34)24(35)33-23-25(36)30-15-10-5-4-9-14(15)19(31-23)13-7-2-1-3-8-13;2*1-12(29-21-18(25)22(27)32-23(28)19(21)26)17(33)11-16-24(34)31-15-10-6-5-9-14(15)20(30-16)13-7-3-2-4-8-13/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);1-9,20H,10-15H2,(H,31,34)(H,33,37);1-5,7-10,17-18H,6,11-13H2,(H,32,36);2*3-11,13,17,21H,12H2,1-2H3,(H,32,36)(H,33,34);1-5,7-10,16,23H,6,11-12H2,(H,30,36)(H,33,35);2*2-10,12,16H,11H2,1H3,(H,29,32)(H,31,34)/t21-,22?;;;17-,18+;2*17?,21-;16?,23-;2*12-,16?/m0..110110/s1
InChIKeyMYTHULOXVIIJAS-IMNIOLBMSA-N
MW4614.40 g/mol
LogP38.10
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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 159710338) has the molecular formula C237H192F34N40O21S and a molecular weight of 4614.40 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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID159710338
Molecular FormulaC237H192F34N40O21S
Molecular Weight4614.40 g/mol
Exact Mass4611.44
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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(C)[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.CC(C)[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCS(=O)(=O)CC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCCN1c1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1CC(=O)[C@@H]1CCCN1c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C30H22F4N4O2.C29H27F3N6O3.C27H24F3N5O4S.C26H20F4N4O2.2C26H22F4N4O2.C25H19F4N5O2.2C24H18F4N4O2/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;28-21-24(35-10-12-40(38,39)13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;27-20-23(21(28)25(30)33-24(20)29)34-12-6-11-18(34)19(35)13-17-26(36)32-16-10-5-4-9-15(16)22(31-17)14-7-2-1-3-8-14;2*1-13(2)21(33-23-19(27)24(29)34-25(30)20(23)28)18(35)12-17-26(36)32-16-11-7-6-10-15(16)22(31-17)14-8-4-3-5-9-14;26-17-20(18(27)22(29)32-21(17)28)34-12-6-11-16(34)24(35)33-23-25(36)30-15-10-5-4-9-14(15)19(31-23)13-7-2-1-3-8-13;2*1-12(29-21-18(25)22(27)32-23(28)19(21)26)17(33)11-16-24(34)31-15-10-6-5-9-14(15)20(30-16)13-7-3-2-4-8-13/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);1-9,20H,10-15H2,(H,31,34)(H,33,37);1-5,7-10,17-18H,6,11-13H2,(H,32,36);2*3-11,13,17,21H,12H2,1-2H3,(H,32,36)(H,33,34);1-5,7-10,16,23H,6,11-12H2,(H,30,36)(H,33,35);2*2-10,12,16H,11H2,1H3,(H,29,32)(H,31,34)/t21-,22?;;;17-,18+;2*17?,21-;16?,23-;2*12-,16?/m0..110110/s1
InChIKeyMYTHULOXVIIJAS-IMNIOLBMSA-N
XLogP38.10
TPSA806.43 Ų
H-Bond Donors17
H-Bond Acceptors50
Rotatable Bonds57
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004614.40
LogP ≤ 538.10
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1050

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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 159710338) 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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC(=O)N1CCN(c2c(F)c(F)nc(NCC(=O)CC3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CC(C)[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.CC(C)[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](Nc1c(F)c(F)nc(F)c1F)C(=O)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCS(=O)(=O)CC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCCN1c1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=NC1CC(=O)[C@H](Cc1ccccc1)Nc1c(F)c(F)nc(F)c1F.O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1CC(=O)[C@@H]1CCCN1c1c(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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MYTHULOXVIIJAS-IMNIOLBMSA-N. The full InChI is InChI=1S/C30H22F4N4O2.C29H27F3N6O3.C27H24F3N5O4S.C26H20F4N4O2.2C26H22F4N4O2.C25H19F4N5O2.2C24H18F4N4O2/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;28-21-24(35-10-12-40(38,39)13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;27-20-23(21(28)25(30)33-24(20)29)34-12-6-11-18(34)19(35)13-17-26(36)32-16-10-5-4-9-15(16)22(31-17)14-7-2-1-3-8-14;2*1-13(2)21(33-23-19(27)24(29)34-25(30)20(23)28)18(35)12-17-26(36)32-16-11-7-6-10-15(16)22(31-17)14-8-4-3-5-9-14;26-17-20(18(27)22(29)32-21(17)28)34-12-6-11-16(34)24(35)33-23-25(36)30-15-10-5-4-9-14(15)19(31-23)13-7-2-1-3-8-13;2*1-12(29-21-18(25)22(27)32-23(28)19(21)26)17(33)11-16-24(34)31-15-10-6-5-9-14(15)20(30-16)13-7-3-2-4-8-13/h1-14,21-22H,15-16H2,(H,35,38)(H,37,40);2-10,22H,11-16H2,1H3,(H,33,36)(H,35,41);1-9,20H,10-15H2,(H,31,34)(H,33,37);1-5,7-10,17-18H,6,11-13H2,(H,32,36);2*3-11,13,17,21H,12H2,1-2H3,(H,32,36)(H,33,34);1-5,7-10,16,23H,6,11-12H2,(H,30,36)(H,33,35);2*2-10,12,16H,11H2,1H3,(H,29,32)(H,31,34)/t21-,22?;;;17-,18+;2*17?,21-;16?,23-;2*12-,16?/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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 4614.40 g/mol, XLogP of 38.10, 57 rotatable bonds, 17 hydrogen bond donors, and 50 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-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-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-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]pentyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-4-methyl-2-oxo-3-[(2,3,5,6-tetrafluoro-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-(2,3,5,6-tetrafluoro-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-[(3R)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(3S)-2-oxo-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[2-oxo-2-[(2S)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidin-2-yl]ethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 159710338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).