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

C28H24F2N2O6 — CID 67657906

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

2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 67657906) has the molecular formula C28H24F2N2O6 and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• PubChem CID: 67657906
• Molecular Formula: C28H24F2N2O6
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• SMILES: COc1cccc(C(=O)Nc2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)O)c4ccccc43)cc2)c1OC
• InChI: InChI=1S/C28H24F2N2O6/c1-37-23-9-5-7-20(25(23)38-2)26(35)31-18-12-10-17(11-13-18)27(36)32-15-14-28(29,30)21(16-24(33)34)19-6-3-4-8-22(19)32/h3-13,16H,14-15H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: PIJBHNAYFOVENN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 67657906) is 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

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

The canonical SMILES for 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is COc1cccc(C(=O)Nc2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)O)c4ccccc43)cc2)c1OC.

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

The InChIKey is PIJBHNAYFOVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O6/c1-37-23-9-5-7-20(25(23)38-2)26(35)31-18-12-10-17(11-13-18)27(36)32-15-14-28(29,30)21(16-24(33)34)19-6-3-4-8-22(19)32/h3-13,16H,14-15H2,1-2H3,(H,31,35)(H,33,34).

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

2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 522.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(2,3-dimethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 67657906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).