N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C26H31F2N3O5S — CID 146496202

About N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 146496202) has the molecular formula C26H31F2N3O5S and a molecular weight of 535.61 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 146496202
• Molecular Formula: C26H31F2N3O5S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: Cc1c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCCC=C2
• InChI: InChI=1S/C26H31F2N3O5S/c1-15-23(25(33)29-18-8-9-19(27)20(28)11-18)31-10-4-2-3-5-21(31)24(15)37(35,36)30-22-16-6-7-17(22)13-26(34,12-16)14-32/h3,5,8-9,11,16-17,22,30,32,34H,2,4,6-7,10,12-14H2,1H3,(H,29,33)
• InChIKey: BJSYMHCGXRBIHR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 146496202) is N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is Cc1c(S(=O)(=O)NC2C3CCC2CC(O)(CO)C3)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCCC=C2.

What is the InChIKey of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is BJSYMHCGXRBIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O5S/c1-15-23(25(33)29-18-8-9-19(27)20(28)11-18)31-10-4-2-3-5-21(31)24(15)37(35,36)30-22-16-6-7-17(22)13-26(34,12-16)14-32/h3,5,8-9,11,16-17,22,30,32,34H,2,4,6-7,10,12-14H2,1H3,(H,29,33).

What are the key properties of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 146496202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).