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

C39H48F2N8O5S — CID 91090271

IUPACN-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-2cc2ccc(C(=O)N(C3CCCCC3)S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C39H48F2N8O5S/c1-25(2)48-36(35(42-43-48)38(51)46-17-16-45(5)23-39(40,41)24-46)29-18-28-19-31(54-6)14-15-32(28)34-20-26-12-13-27(21-33(26)47(34)22-29)37(50)49(55(52,53)44(3)4)30-10-8-7-9-11-30/h12-15,18-21,25,30H,7-11,16-17,22-24H2,1-6H3
InChIKeyRRURSSYQGWQCKT-UHFFFAOYSA-N
MW778.93 g/mol
LogP5.65
Rot. Bonds8

About 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

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 (PubChem CID 91090271) has the molecular formula C39H48F2N8O5S and a molecular weight of 778.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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 CID91090271
Molecular FormulaC39H48F2N8O5S
Molecular Weight778.93 g/mol
Exact Mass778.34
IUPAC NameN-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-2cc2ccc(C(=O)N(C3CCCCC3)S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C39H48F2N8O5S/c1-25(2)48-36(35(42-43-48)38(51)46-17-16-45(5)23-39(40,41)24-46)29-18-28-19-31(54-6)14-15-32(28)34-20-26-12-13-27(21-33(26)47(34)22-29)37(50)49(55(52,53)44(3)4)30-10-8-7-9-11-30/h12-15,18-21,25,30H,7-11,16-17,22-24H2,1-6H3
InChIKeyRRURSSYQGWQCKT-UHFFFAOYSA-N
XLogP5.65
TPSA126.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCN(C)CC(F)(F)C3)nnn1C(C)C)Cn1c-2cc2ccc(C(=O)N(C3CCCCC3)S(=O)(=O)N(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is RRURSSYQGWQCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N8O5S/c1-25(2)48-36(35(42-43-48)38(51)46-17-16-45(5)23-39(40,41)24-46)29-18-28-19-31(54-6)14-15-32(28)34-20-26-12-13-27(21-33(26)47(34)22-29)37(50)49(55(52,53)44(3)4)30-10-8-7-9-11-30/h12-15,18-21,25,30H,7-11,16-17,22-24H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 778.93 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91090271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).