2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C39H30F2N2O4 — CID 67752934

About 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67752934) has the molecular formula C39H30F2N2O4 and a molecular weight of 628.68 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• PubChem CID: 67752934
• Molecular Formula: C39H30F2N2O4
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.22
• IUPAC Name: 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• SMILES: Cc1cccc(-c2ccccc2-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)O)c4ccccc43)cc2)c1
• InChI: InChI=1S/C39H30F2N2O4/c1-25-9-8-10-27(23-25)29-11-2-3-12-30(29)31-13-4-5-14-32(31)37(46)42-28-19-17-26(18-20-28)38(47)43-22-21-39(40,41)34(24-36(44)45)33-15-6-7-16-35(33)43/h2-20,23-24H,21-22H2,1H3,(H,42,46)(H,44,45)
• InChIKey: UZOFLOXKPVWPEF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	8.74
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 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The IUPAC name of 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67752934) is 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

What is the SMILES notation for 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The canonical SMILES for 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Cc1cccc(-c2ccccc2-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)O)c4ccccc43)cc2)c1.

What is the InChIKey of 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The InChIKey is UZOFLOXKPVWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F2N2O4/c1-25-9-8-10-27(23-25)29-11-2-3-12-30(29)31-13-4-5-14-32(31)37(46)42-28-19-17-26(18-20-28)38(47)43-22-21-39(40,41)34(24-36(44)45)33-15-6-7-16-35(33)43/h2-20,23-24H,21-22H2,1H3,(H,42,46)(H,44,45).

What are the key properties of 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 628.68 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67752934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).