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

C25H19Cl2F3N2O4 — CID 153301677

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

2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide (PubChem CID 153301677) has the molecular formula C25H19Cl2F3N2O4 and a molecular weight of 539.34 g/mol. Its IUPAC name is 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide
• PubChem CID: 153301677
• Molecular Formula: C25H19Cl2F3N2O4
• Molecular Weight: 539.34 g/mol
• Exact Mass: 538.07
• IUPAC Name: 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1)c1cccc(F)c1Cl
• InChI: InChI=1S/C25H19Cl2F3N2O4/c26-15-6-9-20-18(12-15)24(36,13-33)25(29,30)10-11-32(20)23(35)14-4-7-16(8-5-14)31-22(34)17-2-1-3-19(28)21(17)27/h1-9,12,33,36H,10-11,13H2,(H,31,34)/t24-/m0/s1
• InChIKey: UZMRJYFCCVWFJU-DEOSSOPVSA-N
• XLogP: 5.25
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide (CID 153301677) is 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@](O)(CO)c3cc(Cl)ccc32)cc1)c1cccc(F)c1Cl.

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

The InChIKey is UZMRJYFCCVWFJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O4/c26-15-6-9-20-18(12-15)24(36,13-33)25(29,30)10-11-32(20)23(35)14-4-7-16(8-5-14)31-22(34)17-2-1-3-19(28)21(17)27/h1-9,12,33,36H,10-11,13H2,(H,31,34)/t24-/m0/s1.

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

2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide has a molecular weight of 539.34 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 153301677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).