3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide

C35H31F2N3O3 — CID 67658420

About 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide

3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide (PubChem CID 67658420) has the molecular formula C35H31F2N3O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide.

Molecular Properties

• Compound Name: 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide
• PubChem CID: 67658420
• Molecular Formula: C35H31F2N3O3
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.23
• IUPAC Name: 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide
• SMILES: CC(C)NC(=O)C=C1c2ccccc2N(C(=O)c2cccc(C(=O)Nc3ccccc3)c2-c2ccccc2)CCC1(F)F
• InChI: InChI=1S/C35H31F2N3O3/c1-23(2)38-31(41)22-29-26-16-9-10-19-30(26)40(21-20-35(29,36)37)34(43)28-18-11-17-27(32(28)24-12-5-3-6-13-24)33(42)39-25-14-7-4-8-15-25/h3-19,22-23H,20-21H2,1-2H3,(H,38,41)(H,39,42)
• InChIKey: JYHGSEYSQBEXFE-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide?

The IUPAC name of 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide (CID 67658420) is 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide.

What is the SMILES notation for 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide?

The canonical SMILES for 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide is CC(C)NC(=O)C=C1c2ccccc2N(C(=O)c2cccc(C(=O)Nc3ccccc3)c2-c2ccccc2)CCC1(F)F.

What is the InChIKey of 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide?

The InChIKey is JYHGSEYSQBEXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N3O3/c1-23(2)38-31(41)22-29-26-16-9-10-19-30(26)40(21-20-35(29,36)37)34(43)28-18-11-17-27(32(28)24-12-5-3-6-13-24)33(42)39-25-14-7-4-8-15-25/h3-19,22-23H,20-21H2,1-2H3,(H,38,41)(H,39,42).

What are the key properties of 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide?

3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide has a molecular weight of 579.65 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,4-difluoro-5-[2-oxo-2-(propan-2-ylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide is sourced from PubChem (CID 67658420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).