10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

C203H248ClF2N43O24S3 — CID 160836768

IUPAC10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1c(F)cccc1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(Cl)c1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(F)c1N2C.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(C)(O)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(N)(=O)=O)CC3)ncc21.CN1C(=O)c2ccccc2S(=O)(=O)c2cc(NC3CCC(O)CC3)ncc21.COc1cccc2c1N(C)c1cc(NC3CCC(O)CC3)ncc1N(C)C2=O
InChIInChI=1S/C33H40ClN7O3.2C33H40FN7O3.C23H29N5O3S.C21H26N4O3.C21H26N4O2.C20H26N6O3S.C19H21N3O4S/c1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-25(29)36-30-20-27-28(21-35-30)39(4)33(43)31-24(34)7-6-8-26(31)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-27-19-6-4-3-5-18(19)23(29)28(2)21-14-24-22(13-20(21)27)25-15-7-9-16(10-8-15)26-32(30,31)17-11-12-17;1-24-16-11-19(23-13-7-9-14(26)10-8-13)22-12-17(16)25(2)21(27)15-5-4-6-18(28-3)20(15)24;1-21(27)10-8-14(9-11-21)23-19-12-17-18(13-22-19)25(3)20(26)15-6-4-5-7-16(15)24(17)2;1-25-16-6-4-3-5-15(16)20(27)26(2)18-12-22-19(11-17(18)25)23-13-7-9-14(10-8-13)24-30(21,28)29;1-22-15-11-20-18(21-12-6-8-13(23)9-7-12)10-17(15)27(25,26)16-5-3-2-4-14(16)19(22)24/h3*6-10,19-21,23H,5,11-18H2,1-4H3,(H,35,36);3-6,13-17,26H,7-12H2,1-2H3,(H,24,25);4-6,11-14,26H,7-10H2,1-3H3,(H,22,23);4-7,12-14,27H,8-11H2,1-3H3,(H,22,23);3-6,11-14,24H,7-10H2,1-2H3,(H,22,23)(H2,21,28,29);2-5,10-13,23H,6-9H2,1H3,(H,20,21)
InChIKeySHMWAYAHHSUHAF-UHFFFAOYSA-N
MW3844.14 g/mol
LogP28.36
Rot. Bonds34

About 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 160836768) has the molecular formula C203H248ClF2N43O24S3 and a molecular weight of 3844.14 g/mol. Its IUPAC name is 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID160836768
Molecular FormulaC203H248ClF2N43O24S3
Molecular Weight3844.14 g/mol
Exact Mass3840.83
IUPAC Name10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1c(F)cccc1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(Cl)c1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(F)c1N2C.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(C)(O)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(N)(=O)=O)CC3)ncc21.CN1C(=O)c2ccccc2S(=O)(=O)c2cc(NC3CCC(O)CC3)ncc21.COc1cccc2c1N(C)c1cc(NC3CCC(O)CC3)ncc1N(C)C2=O
InChIInChI=1S/C33H40ClN7O3.2C33H40FN7O3.C23H29N5O3S.C21H26N4O3.C21H26N4O2.C20H26N6O3S.C19H21N3O4S/c1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-25(29)36-30-20-27-28(21-35-30)39(4)33(43)31-24(34)7-6-8-26(31)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-27-19-6-4-3-5-18(19)23(29)28(2)21-14-24-22(13-20(21)27)25-15-7-9-16(10-8-15)26-32(30,31)17-11-12-17;1-24-16-11-19(23-13-7-9-14(26)10-8-13)22-12-17(16)25(2)21(27)15-5-4-6-18(28-3)20(15)24;1-21(27)10-8-14(9-11-21)23-19-12-17-18(13-22-19)25(3)20(26)15-6-4-5-7-16(15)24(17)2;1-25-16-6-4-3-5-15(16)20(27)26(2)18-12-22-19(11-17(18)25)23-13-7-9-14(10-8-13)24-30(21,28)29;1-22-15-11-20-18(21-12-6-8-13(23)9-7-12)10-17(15)27(25,26)16-5-3-2-4-14(16)19(22)24/h3*6-10,19-21,23H,5,11-18H2,1-4H3,(H,35,36);3-6,13-17,26H,7-12H2,1-2H3,(H,24,25);4-6,11-14,26H,7-10H2,1-3H3,(H,22,23);4-7,12-14,27H,8-11H2,1-3H3,(H,22,23);3-6,11-14,24H,7-10H2,1-2H3,(H,22,23)(H2,21,28,29);2-5,10-13,23H,6-9H2,1H3,(H,20,21)
InChIKeySHMWAYAHHSUHAF-UHFFFAOYSA-N
XLogP28.36
TPSA715.00 Ų
H-Bond Donors14
H-Bond Acceptors53
Rotatable Bonds34
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003844.14
LogP ≤ 528.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1053

Analyze 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one
CID 118352420
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
CID 123703165
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
CID 144911226
4-[(2,9-dimethyl-8-oxo-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-3-ethoxybenzoic acid;13-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;methane;molecular fluorine;4-pyrrolidin-1-ylpiperidine;hydrofluoride
CID 161028473
2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 118352417
N-[2-(diethylamino)ethyl]-4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxy-N-methylbenzamide;2-[[4-(4,5-dihydro-1,3-oxazol-2-ylmethyl)cyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-(1,3-dihydroxypropan-2-yl)-4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]benzamide;4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide;5,11-dimethyl-2-[[4-(pyrimidin-2-ylmethyl)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]anilino]pyrido[4,3-b][1,4]benzodiazepin-6-one;13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;5-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-2,6,9,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-(4-methoxy-2-methylanilino)-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 160903862
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
3-[7-[9-[4-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzoyl]piperidin-4-yl]piperazin-1-yl]non-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169150108

Frequently Asked Questions

What is the IUPAC name of 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 160836768) is 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1c(F)cccc1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(Cl)c1N2C.CCOc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1cccc(F)c1N2C.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(C)(O)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)ncc21.CN1C(=O)c2ccccc2N(C)c2cc(NC3CCC(NS(N)(=O)=O)CC3)ncc21.CN1C(=O)c2ccccc2S(=O)(=O)c2cc(NC3CCC(O)CC3)ncc21.COc1cccc2c1N(C)c1cc(NC3CCC(O)CC3)ncc1N(C)C2=O.
What is the InChIKey of 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is SHMWAYAHHSUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O3.2C33H40FN7O3.C23H29N5O3S.C21H26N4O3.C21H26N4O2.C20H26N6O3S.C19H21N3O4S/c1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-25(29)36-30-20-27-28(21-35-30)39(4)33(43)31-24(34)7-6-8-26(31)38(27)3;1-5-44-29-19-22(32(42)41-17-15-40(16-18-41)23-11-13-37(2)14-12-23)9-10-26(29)36-30-20-27-28(21-35-30)39(4)33(43)24-7-6-8-25(34)31(24)38(27)3;1-27-19-6-4-3-5-18(19)23(29)28(2)21-14-24-22(13-20(21)27)25-15-7-9-16(10-8-15)26-32(30,31)17-11-12-17;1-24-16-11-19(23-13-7-9-14(26)10-8-13)22-12-17(16)25(2)21(27)15-5-4-6-18(28-3)20(15)24;1-21(27)10-8-14(9-11-21)23-19-12-17-18(13-22-19)25(3)20(26)15-6-4-5-7-16(15)24(17)2;1-25-16-6-4-3-5-15(16)20(27)26(2)18-12-22-19(11-17(18)25)23-13-7-9-14(10-8-13)24-30(21,28)29;1-22-15-11-20-18(21-12-6-8-13(23)9-7-12)10-17(15)27(25,26)16-5-3-2-4-14(16)19(22)24/h3*6-10,19-21,23H,5,11-18H2,1-4H3,(H,35,36);3-6,13-17,26H,7-12H2,1-2H3,(H,24,25);4-6,11-14,26H,7-10H2,1-3H3,(H,22,23);4-7,12-14,27H,8-11H2,1-3H3,(H,22,23);3-6,11-14,24H,7-10H2,1-2H3,(H,22,23)(H2,21,28,29);2-5,10-13,23H,6-9H2,1H3,(H,20,21).
What are the key properties of 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 3844.14 g/mol, XLogP of 28.36, 34 rotatable bonds, 14 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;N-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]cyclohexyl]cyclopropanesulfonamide;5,11-dimethyl-6-oxo-2-[[4-(sulfamoylamino)cyclohexyl]amino]pyrido[4,3-b][1,4]benzodiazepine;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-7-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[2-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]anilino]-10-fluoro-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-10-methoxy-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one;2-[(4-hydroxycyclohexyl)amino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one;2-[(4-hydroxy-4-methylcyclohexyl)amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 160836768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).