7,8-dimethoxy-4-(4-methoxybenzoyl)-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224687
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=Cc2cc(OC)c(cc2CCN1C)OC
• InChI: InChI=1S/C21H23NO4/c1-22-10-9-15-12-19(25-3)20(26-4)13-16(15)11-18(22)21(23)14-5-7-17(24-2)8-6-14/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: PIRJNBRFWZXHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-4-(4-methoxybenzoyl)-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 7,8-dimethoxy-2-(4-methoxybenzoyl)-3-methyl-4,5-dihydro-3-benzazepine

Database IDs

• PubChem SID: 164280597
• PubChem CID: 52905201

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.105103
• LogD (pH = 7.4): 3.116838
• Log P: 3.1169899
• Molar Refractivity: 103.2704 cm^3
• Polarizability: 38.73137 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds