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

C39H48F2N8O5S — CID 46893425

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
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
InChIInChI=1S/C39H48F2N8O5S/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/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50)
InChIKeyKFVASKPYQJPHKX-UHFFFAOYSA-N
MW778.93 g/mol
LogP5.65
Rot. Bonds8

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

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 (PubChem CID 46893425) has the molecular formula C39H48F2N8O5S and a molecular weight of 778.93 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.

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
PubChem CID46893425
Molecular FormulaC39H48F2N8O5S
Molecular Weight778.93 g/mol
Exact Mass778.34
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
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
InChIInChI=1S/C39H48F2N8O5S/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/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50)
InChIKeyKFVASKPYQJPHKX-UHFFFAOYSA-N
XLogP5.65
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 with MolForge

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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?
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 (CID 46893425) 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.
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?
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 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.
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?
The InChIKey is KFVASKPYQJPHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N8O5S/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/h12-15,18-20,24-25H,7-11,16-17,21-23H2,1-6H3,(H,43,50).
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?
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 has a molecular weight of 778.93 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 46893425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).