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

• ChemBase ID: 224306
• Molecular Formular: C20H20ClNO3
• Molecular Mass: 357.8307
• Monoisotopic Mass: 357.11317119
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClNO3/c1-22-9-8-14-11-18(24-2)19(25-3)12-15(14)10-17(22)20(23)13-4-6-16(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: XWOLWJSHOPYCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280216
• PubChem CID: 51052281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8677783
• LogD (pH = 7.4): 3.8785665
• Log P: 3.8787057
• Molar Refractivity: 101.612 cm^3
• Polarizability: 38.084564 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds