4-benzoyl-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 223595
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1cc2C=C(C(=O)c3ccccc3)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C22H25NO3/c1-22(2)14-17-13-20(26-5)19(25-4)12-16(17)11-18(23(22)3)21(24)15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
• InChIKey: HWGICGNFWDFGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279505
• PubChem CID: 49652346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9206553
• LogD (pH = 7.4): 3.9711297
• Log P: 3.9718127
• Molar Refractivity: 105.8642 cm^3
• Polarizability: 39.904346 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