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

C26H21ClF4N2O4 — CID 149068744

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

N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide (PubChem CID 149068744) has the molecular formula C26H21ClF4N2O4 and a molecular weight of 536.91 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]-3-fluorophenyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide
• PubChem CID: 149068744
• Molecular Formula: C26H21ClF4N2O4
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.11
• IUPAC Name: N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide
• SMILES: Cc1cc(F)ccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)c(F)c1
• InChI: InChI=1S/C26H21ClF4N2O4/c1-14-10-16(28)3-5-18(14)23(35)32-17-4-6-19(21(29)12-17)24(36)33-9-8-26(30,31)25(37,13-34)20-11-15(27)2-7-22(20)33/h2-7,10-12,34,37H,8-9,13H2,1H3,(H,32,35)/t25-/m0/s1
• InChIKey: QNJDFNWXRZYPKI-VWLOTQADSA-N
• XLogP: 5.04
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	5.04
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]-3-fluorophenyl]-4-fluoro-2-methylbenzamide?

The IUPAC name of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide (CID 149068744) is N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide.

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]-3-fluorophenyl]-4-fluoro-2-methylbenzamide?

The canonical SMILES for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)c(F)c1.

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

The InChIKey is QNJDFNWXRZYPKI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21ClF4N2O4/c1-14-10-16(28)3-5-18(14)23(35)32-17-4-6-19(21(29)12-17)24(36)33-9-8-26(30,31)25(37,13-34)20-11-15(27)2-7-22(20)33/h2-7,10-12,34,37H,8-9,13H2,1H3,(H,32,35)/t25-/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]-3-fluorophenyl]-4-fluoro-2-methylbenzamide?

N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]-4-fluoro-2-methylbenzamide has a molecular weight of 536.91 g/mol, XLogP of 5.04, 4 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]-3-fluorophenyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 149068744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).