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

• ChemBase ID: 224535
• Molecular Formular: C20H19Cl2NO3
• Molecular Mass: 392.27576
• Monoisotopic Mass: 391.07419883
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H19Cl2NO3/c1-23-7-6-12-9-18(25-2)19(26-3)10-13(12)8-17(23)20(24)15-5-4-14(21)11-16(15)22/h4-5,8-11H,6-7H2,1-3H3
• InChIKey: RCKDHMPYSRKZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280445
• PubChem CID: 52905052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.480783
• LogD (pH = 7.4): 4.4827256
• Log P: 4.4827504
• Molar Refractivity: 106.4168 cm^3
• Polarizability: 39.99393 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds