13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C32H36F2N4O4S — CID 16666918

IUPAC13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(F)(F)CC1)=Cc1ccccc1-3
InChIInChI=1S/C32H36F2N4O4S/c1-36(2)43(41,42)35-30(39)23-12-13-26-27(19-23)38-20-24(31(40)37-16-14-32(33,34)15-17-37)18-22-10-6-7-11-25(22)29(38)28(26)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3,(H,35,39)
InChIKeyJKIISLOMZJRUBP-UHFFFAOYSA-N
MW610.73 g/mol
LogP5.55
Rot. Bonds5

About 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 16666918) has the molecular formula C32H36F2N4O4S and a molecular weight of 610.73 g/mol. Its IUPAC name is 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID16666918
Molecular FormulaC32H36F2N4O4S
Molecular Weight610.73 g/mol
Exact Mass610.24
IUPAC Name13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(F)(F)CC1)=Cc1ccccc1-3
InChIInChI=1S/C32H36F2N4O4S/c1-36(2)43(41,42)35-30(39)23-12-13-26-27(19-23)38-20-24(31(40)37-16-14-32(33,34)15-17-37)18-22-10-6-7-11-25(22)29(38)28(26)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3,(H,35,39)
InChIKeyJKIISLOMZJRUBP-UHFFFAOYSA-N
XLogP5.55
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 16666918) is 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(F)(F)CC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is JKIISLOMZJRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O4S/c1-36(2)43(41,42)35-30(39)23-12-13-26-27(19-23)38-20-24(31(40)37-16-14-32(33,34)15-17-37)18-22-10-6-7-11-25(22)29(38)28(26)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,3-5,8-9,14-17,20H2,1-2H3,(H,35,39).
What are the key properties of 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(4,4-difluoropiperidine-1-carbonyl)-N-(dimethylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 16666918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).