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

C27H22F2N2O4 — CID 67659491

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

2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67659491) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• PubChem CID: 67659491
• Molecular Formula: C27H22F2N2O4
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)O)c3ccccc32)cc1
• InChI: InChI=1S/C27H22F2N2O4/c1-17-6-2-3-7-20(17)25(34)30-19-12-10-18(11-13-19)26(35)31-15-14-27(28,29)22(16-24(32)33)21-8-4-5-9-23(21)31/h2-13,16H,14-15H2,1H3,(H,30,34)(H,32,33)
• InChIKey: OIAWIKDHEJHNRH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	5.40
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-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The IUPAC name of 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67659491) is 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

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

The canonical SMILES for 2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)O)c3ccccc32)cc1.

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

The InChIKey is OIAWIKDHEJHNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c1-17-6-2-3-7-20(17)25(34)30-19-12-10-18(11-13-19)26(35)31-15-14-27(28,29)22(16-24(32)33)21-8-4-5-9-23(21)31/h2-13,16H,14-15H2,1H3,(H,30,34)(H,32,33).

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

2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 476.48 g/mol, XLogP of 5.40, 4 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-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67659491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).