5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C201H171F7N30O7S — CID 158795924

IUPAC5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cn2)CC1.O=C1c2cc(-c3ccc(-c4cn[nH]c4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1cccnc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1nccs1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1c1ccccc1.O=C1c2cc(-c3ccc4[nH]ccc4c3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O.C29H28FN5O.C29H26FN5O.C29H25FN4O.C29H21FN4O.C28H20FN3O.C27H24FN5OS/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34;1-33-13-11-24(12-14-33)35-19-22(17-31-35)21-7-9-26-25(15-21)29(36)34(18-20-5-3-2-4-6-20)28-16-23(30)8-10-27(28)32-26;30-23-6-10-27-28(17-23)35(19-20-2-1-11-32-18-20)29(36)25-16-22(5-9-26(25)33-27)21-3-7-24(8-4-21)34-14-12-31-13-15-34;30-22-9-13-27-28(19-22)34(24-4-2-1-3-5-24)29(35)25-18-21(8-12-26(25)32-27)20-6-10-23(11-7-20)33-16-14-31-15-17-33;30-24-11-13-27-28(15-24)34(18-19-4-2-1-3-5-19)29(35)25-14-22(10-12-26(25)33-27)20-6-8-21(9-7-20)23-16-31-32-17-23;29-22-8-11-26-27(16-22)32(17-18-4-2-1-3-5-18)28(33)23-15-20(7-10-25(23)31-26)19-6-9-24-21(14-19)12-13-30-24;28-20-4-8-24-25(16-20)33(17-26-30-11-14-35-26)27(34)22-15-19(3-7-23(22)31-24)18-1-5-21(6-2-18)32-12-9-29-10-13-32/h1-13,18-19,32-33H,14-17,20H2;2-10,15-17,19,24,32H,11-14,18H2,1H3;1-11,16-18,31,33H,12-15,19H2;1-13,18-19,31-32H,14-17H2;1-17,33H,18H2,(H,31,32);1-16,30-31H,17H2;1-8,11,14-16,29,31H,9-10,12-13,17H2
InChIKeyISWBDOQWHNVPAJ-UHFFFAOYSA-N
MW3283.83 g/mol
LogP41.73
Rot. Bonds26

About 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one

5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 158795924) has the molecular formula C201H171F7N30O7S and a molecular weight of 3283.83 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID158795924
Molecular FormulaC201H171F7N30O7S
Molecular Weight3283.83 g/mol
Exact Mass3281.36
IUPAC Name5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cn2)CC1.O=C1c2cc(-c3ccc(-c4cn[nH]c4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1cccnc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1nccs1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1c1ccccc1.O=C1c2cc(-c3ccc4[nH]ccc4c3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O.C29H28FN5O.C29H26FN5O.C29H25FN4O.C29H21FN4O.C28H20FN3O.C27H24FN5OS/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34;1-33-13-11-24(12-14-33)35-19-22(17-31-35)21-7-9-26-25(15-21)29(36)34(18-20-5-3-2-4-6-20)28-16-23(30)8-10-27(28)32-26;30-23-6-10-27-28(17-23)35(19-20-2-1-11-32-18-20)29(36)25-16-22(5-9-26(25)33-27)21-3-7-24(8-4-21)34-14-12-31-13-15-34;30-22-9-13-27-28(19-22)34(24-4-2-1-3-5-24)29(35)25-18-21(8-12-26(25)32-27)20-6-10-23(11-7-20)33-16-14-31-15-17-33;30-24-11-13-27-28(15-24)34(18-19-4-2-1-3-5-19)29(35)25-14-22(10-12-26(25)33-27)20-6-8-21(9-7-20)23-16-31-32-17-23;29-22-8-11-26-27(16-22)32(17-18-4-2-1-3-5-18)28(33)23-15-20(7-10-25(23)31-26)19-6-9-24-21(14-19)12-13-30-24;28-20-4-8-24-25(16-20)33(17-26-30-11-14-35-26)27(34)22-15-19(3-7-23(22)31-24)18-1-5-21(6-2-18)32-12-9-29-10-13-32/h1-13,18-19,32-33H,14-17,20H2;2-10,15-17,19,24,32H,11-14,18H2,1H3;1-11,16-18,31,33H,12-15,19H2;1-13,18-19,31-32H,14-17H2;1-17,33H,18H2,(H,31,32);1-16,30-31H,17H2;1-8,11,14-16,29,31H,9-10,12-13,17H2
InChIKeyISWBDOQWHNVPAJ-UHFFFAOYSA-N
XLogP41.73
TPSA378.77 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003283.83
LogP ≤ 541.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Analyze 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[5-[[3-fluoro-4-[[6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]methyl]-1H-pyrazol-3-yl]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248448
5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-[(1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 157912380
N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[(1R,2R)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4,5-trifluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 158165558
N-[1-[(2,6-difluorophenyl)methyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;bis(N-[1-[(2-fluorophenyl)methyl]azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide);N-[1-(2-phenylethyl)azepan-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide;3-pyridin-4-yl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-indazole-5-carboxamide
CID 158511055
N-[(1R,2R)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2,3-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,5-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 159243843
5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-[(1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(4-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 160380461
7-(4-cyclopentylpiperazin-1-yl)-8-fluoro-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one;8-fluoro-2-(2-fluorophenyl)-7-piperazin-1-yl-1H-pyrazolo[4,3-c]quinolin-3-one;8-fluoro-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one;8-fluoro-7-piperazin-1-yl-2-thiophen-3-yl-1H-pyrazolo[4,3-c]quinolin-3-one;8-methyl-2-phenyl-7-(4-propan-2-ylpiperazin-1-yl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 160843192
3-amino-N-[2-[3-(1-cyclohexylpyrazol-4-yl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methyl-N-[2-[3-(1-methylpyrazol-4-yl)-4-piperidin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methyl-N-[2-[3-(2-methyl-4-pyridinyl)-4-piperidin-1-ylphenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 160994677
1-[4-(5-chloro-1H-indole-3-carbonyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-[(5-chloro-1H-indol-3-yl)methyl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-(2H-indazol-3-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-(2H-indazol-3-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one;1-[4-(3H-inden-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-(1H-indol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;1-[4-(1H-indol-5-ylmethyl)piperazin-1-yl]-3-(1,3-thiazol-5-yl)propan-1-one
CID 161395949
N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[(1R,2R)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2,3-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,5-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(4-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 161429321
N-[(1S,2S)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[(1R,2R)-2-aminocyclohexyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-[2-(2,3-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(3,5-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole
CID 161455781
1-[3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenyl]propan-2-one;6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3H-quinazolin-4-one;6-[2-(4-fluoro-3-methylphenyl)-5-[3-(sulfinatoamino)phenyl]-3-pyridinyl]-1,3-benzothiazole;6-[2-(3-methylphenyl)-3-pyridinyl]-4H-isoquinolin-1-one
CID 161643734

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 158795924) is 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one is CN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cn2)CC1.O=C1c2cc(-c3ccc(-c4cn[nH]c4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1cccnc1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1nccs1.O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1c1ccccc1.O=C1c2cc(-c3ccc4[nH]ccc4c3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ISWBDOQWHNVPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O.C29H28FN5O.C29H26FN5O.C29H25FN4O.C29H21FN4O.C28H20FN3O.C27H24FN5OS/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34;1-33-13-11-24(12-14-33)35-19-22(17-31-35)21-7-9-26-25(15-21)29(36)34(18-20-5-3-2-4-6-20)28-16-23(30)8-10-27(28)32-26;30-23-6-10-27-28(17-23)35(19-20-2-1-11-32-18-20)29(36)25-16-22(5-9-26(25)33-27)21-3-7-24(8-4-21)34-14-12-31-13-15-34;30-22-9-13-27-28(19-22)34(24-4-2-1-3-5-24)29(35)25-18-21(8-12-26(25)32-27)20-6-10-23(11-7-20)33-16-14-31-15-17-33;30-24-11-13-27-28(15-24)34(18-19-4-2-1-3-5-19)29(35)25-14-22(10-12-26(25)33-27)20-6-8-21(9-7-20)23-16-31-32-17-23;29-22-8-11-26-27(16-22)32(17-18-4-2-1-3-5-18)28(33)23-15-20(7-10-25(23)31-26)19-6-9-24-21(14-19)12-13-30-24;28-20-4-8-24-25(16-20)33(17-26-30-11-14-35-26)27(34)22-15-19(3-7-23(22)31-24)18-1-5-21(6-2-18)32-12-9-29-10-13-32/h1-13,18-19,32-33H,14-17,20H2;2-10,15-17,19,24,32H,11-14,18H2,1H3;1-11,16-18,31,33H,12-15,19H2;1-13,18-19,31-32H,14-17H2;1-17,33H,18H2,(H,31,32);1-16,30-31H,17H2;1-8,11,14-16,29,31H,9-10,12-13,17H2.
What are the key properties of 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 3283.83 g/mol, XLogP of 41.73, 26 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-8-(1H-indol-5-yl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;5-benzyl-3-fluoro-8-[4-(1H-pyrazol-4-yl)phenyl]-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-5-phenyl-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(pyridin-3-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one;3-fluoro-8-(4-piperazin-1-ylphenyl)-5-(1,3-thiazol-2-ylmethyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158795924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).