2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C24H26ClF2N3O5S — CID 146496096

About 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 146496096) has the molecular formula C24H26ClF2N3O5S and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 146496096
• Molecular Formula: C24H26ClF2N3O5S
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.12
• IUPAC Name: 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)N2C3CCC2CC(O)(CO)C3)c2n1CCCC=C2
• InChI: InChI=1S/C24H26ClF2N3O5S/c25-20-21(23(32)28-14-5-8-17(26)18(27)10-14)29-9-3-1-2-4-19(29)22(20)36(34,35)30-15-6-7-16(30)12-24(33,11-15)13-31/h2,4-5,8,10,15-16,31,33H,1,3,6-7,9,11-13H2,(H,28,32)
• InChIKey: DRMRBIDOGQTENL-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 146496096) is 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)c(S(=O)(=O)N2C3CCC2CC(O)(CO)C3)c2n1CCCC=C2.

What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is DRMRBIDOGQTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O5S/c25-20-21(23(32)28-14-5-8-17(26)18(27)10-14)29-9-3-1-2-4-19(29)22(20)36(34,35)30-15-6-7-16(30)12-24(33,11-15)13-31/h2,4-5,8,10,15-16,31,33H,1,3,6-7,9,11-13H2,(H,28,32).

What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?

2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 542.00 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 146496096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).