N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

C36H33F2N3O2 — CID 67752566

About N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 67752566) has the molecular formula C36H33F2N3O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• PubChem CID: 67752566
• Molecular Formula: C36H33F2N3O2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(=CCN3CCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C36H33F2N3O2/c37-36(38)21-25-41(33-15-7-6-14-31(33)32(36)20-24-40-22-8-9-23-40)35(43)27-16-18-28(19-17-27)39-34(42)30-13-5-4-12-29(30)26-10-2-1-3-11-26/h1-7,10-20H,8-9,21-25H2,(H,39,42)
• InChIKey: VXIJLHNYWXJAAO-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The IUPAC name of N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide (CID 67752566) is N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(=CCN3CCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

The InChIKey is VXIJLHNYWXJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N3O2/c37-36(38)21-25-41(33-15-7-6-14-31(33)32(36)20-24-40-22-8-9-23-40)35(43)27-16-18-28(19-17-27)39-34(42)30-13-5-4-12-29(30)26-10-2-1-3-11-26/h1-7,10-20H,8-9,21-25H2,(H,39,42).

What are the key properties of N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide?

N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 577.68 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4,4-difluoro-5-(2-pyrrolidin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 67752566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).