3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide

C36H32F2N4O3 — CID 67658326

About 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide

3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide (PubChem CID 67658326) has the molecular formula C36H32F2N4O3 and a molecular weight of 606.67 g/mol. Its IUPAC name is 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide.

Molecular Properties

• Compound Name: 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide
• PubChem CID: 67658326
• Molecular Formula: C36H32F2N4O3
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.24
• IUPAC Name: 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide
• SMILES: O=C(Nc1ccccc1)c1cccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCNCC3)c3ccccc32)c1-c1ccccc1
• InChI: InChI=1S/C36H32F2N4O3/c37-36(38)18-21-42(31-17-8-7-14-27(31)30(36)24-32(43)41-22-19-39-20-23-41)35(45)29-16-9-15-28(33(29)25-10-3-1-4-11-25)34(44)40-26-12-5-2-6-13-26/h1-17,24,39H,18-23H2,(H,40,44)
• InChIKey: GPPLVFLSKAGRQK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide?

The IUPAC name of 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide (CID 67658326) is 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide.

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

The canonical SMILES for 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide is O=C(Nc1ccccc1)c1cccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCNCC3)c3ccccc32)c1-c1ccccc1.

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

The InChIKey is GPPLVFLSKAGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N4O3/c37-36(38)18-21-42(31-17-8-7-14-27(31)30(36)24-32(43)41-22-19-39-20-23-41)35(45)29-16-9-15-28(33(29)25-10-3-1-4-11-25)34(44)40-26-12-5-2-6-13-26/h1-17,24,39H,18-23H2,(H,40,44).

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

3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide has a molecular weight of 606.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,4-difluoro-5-(2-oxo-2-piperazin-1-ylethylidene)-2,3-dihydro-1-benzazepine-1-carbonyl]-N,2-diphenylbenzamide is sourced from PubChem (CID 67658326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).