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

• ChemBase ID: 224780
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
• InChI: InChI=1S/C23H27NO4/c1-23(2)14-17-13-21(28-6)20(27-5)12-16(17)11-19(24(23)3)22(25)15-7-9-18(26-4)10-8-15/h7-13H,14H2,1-6H3
• InChIKey: OLXZEFKZIMWLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280690
• PubChem CID: 52905305

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7758355
• LogD (pH = 7.4): 3.8136375
• Log P: 3.8141415
• Molar Refractivity: 112.3274 cm^3
• Polarizability: 42.41468 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