methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

C29H26F2N2O5 — CID 10864260

About methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (PubChem CID 10864260) has the molecular formula C29H26F2N2O5 and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
• PubChem CID: 10864260
• Molecular Formula: C29H26F2N2O5
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.18
• IUPAC Name: methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
• SMILES: CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)OC)c3ccccc32)cc1
• InChI: InChI=1S/C29H26F2N2O5/c1-3-38-25-11-7-5-9-22(25)27(35)32-20-14-12-19(13-15-20)28(36)33-17-16-29(30,31)23(18-26(34)37-2)21-8-4-6-10-24(21)33/h4-15,18H,3,16-17H2,1-2H3,(H,32,35)/b23-18-
• InChIKey: IQSGSIUHHUNWLA-NKFKGCMQSA-N
• XLogP: 5.58
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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 methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (CID 10864260) is methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is CCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)OC)c3ccccc32)cc1.

What is the InChIKey of methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?

The InChIKey is IQSGSIUHHUNWLA-NKFKGCMQSA-N. The full InChI is InChI=1S/C29H26F2N2O5/c1-3-38-25-11-7-5-9-22(25)27(35)32-20-14-12-19(13-15-20)28(36)33-17-16-29(30,31)23(18-26(34)37-2)21-8-4-6-10-24(21)33/h4-15,18H,3,16-17H2,1-2H3,(H,32,35)/b23-18-.

What are the key properties of methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?

methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate has a molecular weight of 520.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[1-[4-[(2-ethoxybenzoyl)amino]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is sourced from PubChem (CID 10864260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).