13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane

C77H96F4N16O11S2 — CID 159359929

IUPAC13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC(F)(F)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.FC1(F)CNCCNC1
InChIInChI=1S/C39H48F2N8O5S.C33H38N6O6S.C5H10F2N2/c1-24(2)49-35(34(42-44-49)38(51)47-17-16-46(5)22-39(40,41)23-47)28-18-27-19-29(54-6)13-15-30(27)36-33(25-10-8-7-9-11-25)31-14-12-26(20-32(31)48(36)21-28)37(50)43-55(52,53)45(3)4;1-19(2)39-30(29(33(41)42)34-36-39)23-15-22-16-24(45-5)12-14-25(22)31-28(20-9-7-6-8-10-20)26-13-11-21(17-27(26)38(31)18-23)32(40)35-46(43,44)37(3)4;6-5(7)3-8-1-2-9-4-5/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50);11-17,19-20H,6-10,18H2,1-5H3,(H,35,40)(H,41,42);8-9H,1-4H2
InChIKeyLIKGLKIWMHFSIZ-UHFFFAOYSA-N
MW1561.84 g/mol
LogP10.79
Rot. Bonds16

About 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane

13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane (PubChem CID 159359929) has the molecular formula C77H96F4N16O11S2 and a molecular weight of 1561.84 g/mol. Its IUPAC name is 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane
PubChem CID159359929
Molecular FormulaC77H96F4N16O11S2
Molecular Weight1561.84 g/mol
Exact Mass1560.68
IUPAC Name13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC(F)(F)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.FC1(F)CNCCNC1
InChIInChI=1S/C39H48F2N8O5S.C33H38N6O6S.C5H10F2N2/c1-24(2)49-35(34(42-44-49)38(51)47-17-16-46(5)22-39(40,41)23-47)28-18-27-19-29(54-6)13-15-30(27)36-33(25-10-8-7-9-11-25)31-14-12-26(20-32(31)48(36)21-28)37(50)43-55(52,53)45(3)4;1-19(2)39-30(29(33(41)42)34-36-39)23-15-22-16-24(45-5)12-14-25(22)31-28(20-9-7-6-8-10-20)26-13-11-21(17-27(26)38(31)18-23)32(40)35-46(43,44)37(3)4;6-5(7)3-8-1-2-9-4-5/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50);11-17,19-20H,6-10,18H2,1-5H3,(H,35,40)(H,41,42);8-9H,1-4H2
InChIKeyLIKGLKIWMHFSIZ-UHFFFAOYSA-N
XLogP10.79
TPSA307.61 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.84
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane with MolForge

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Related Compounds

13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893425
N-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 91090271
7-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
CID 126686622
1-tert-butyl-13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
CID 126686624
6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylaminosulfanyl)-13-heptan-4-yl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 144039822
tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157365793
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158993080
tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
CID 160674636
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]triazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893293
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-yltriazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893295
methyl 5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylate
CID 57948792
13-cyclohexyl-3-methoxy-6-(5-methoxycarbonyl-3-propan-2-yltriazol-4-yl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57948794

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane?
The IUPAC name of 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane (CID 159359929) is 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane?
The canonical SMILES for 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC(F)(F)C3)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C=C(c1c(C(=O)O)nnn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.FC1(F)CNCCNC1.
What is the InChIKey of 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane?
The InChIKey is LIKGLKIWMHFSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N8O5S.C33H38N6O6S.C5H10F2N2/c1-24(2)49-35(34(42-44-49)38(51)47-17-16-46(5)22-39(40,41)23-47)28-18-27-19-29(54-6)13-15-30(27)36-33(25-10-8-7-9-11-25)31-14-12-26(20-32(31)48(36)21-28)37(50)43-55(52,53)45(3)4;1-19(2)39-30(29(33(41)42)34-36-39)23-15-22-16-24(45-5)12-14-25(22)31-28(20-9-7-6-8-10-20)26-13-11-21(17-27(26)38(31)18-23)32(40)35-46(43,44)37(3)4;6-5(7)3-8-1-2-9-4-5/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50);11-17,19-20H,6-10,18H2,1-5H3,(H,35,40)(H,41,42);8-9H,1-4H2.
What are the key properties of 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane?
13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane has a molecular weight of 1561.84 g/mol, XLogP of 10.79, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[5-(6,6-difluoro-4-methyl-1,4-diazepane-1-carbonyl)-3-propan-2-yltriazol-4-yl]-N-(dimethylsulfamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;5-[13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-propan-2-yltriazole-4-carboxylic acid;6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 159359929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).