N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide

C31H22ClF5N2O4 — CID 137373438

About N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide

N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide (PubChem CID 137373438) has the molecular formula C31H22ClF5N2O4 and a molecular weight of 616.97 g/mol. Its IUPAC name is N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide
• PubChem CID: 137373438
• Molecular Formula: C31H22ClF5N2O4
• Molecular Weight: 616.97 g/mol
• Exact Mass: 616.12
• IUPAC Name: N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1F)c1cc(F)ccc1-c1ccccc1F
• InChI: InChI=1S/C31H22ClF5N2O4/c32-18-6-10-27-23(14-18)30(43,16-40)31(36,37)11-12-39(27)29(42)17-5-9-26(25(35)13-17)38-28(41)22-15-19(33)7-8-20(22)21-3-1-2-4-24(21)34/h1-10,13-15,40,43H,11-12,16H2,(H,38,41)/t30-/m0/s1
• InChIKey: JXBHTXZHMXBOMU-PMERELPUSA-N
• XLogP: 6.54
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.97
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide?

The IUPAC name of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide (CID 137373438) is N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide.

What is the SMILES notation for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide?

The canonical SMILES for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1F)c1cc(F)ccc1-c1ccccc1F.

What is the InChIKey of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide?

The InChIKey is JXBHTXZHMXBOMU-PMERELPUSA-N. The full InChI is InChI=1S/C31H22ClF5N2O4/c32-18-6-10-27-23(14-18)30(43,16-40)31(36,37)11-12-39(27)29(42)17-5-9-26(25(35)13-17)38-28(41)22-15-19(33)7-8-20(22)21-3-1-2-4-24(21)34/h1-10,13-15,40,43H,11-12,16H2,(H,38,41)/t30-/m0/s1.

What are the key properties of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide?

N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide has a molecular weight of 616.97 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(2-fluorophenyl)benzamide is sourced from PubChem (CID 137373438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).