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

• ChemBase ID: 224365
• Molecular Formular: C22H24BrNO3
• Molecular Mass: 430.33486
• Monoisotopic Mass: 429.09395563
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1cc2C=C(C(=O)c3ccc(cc3)Br)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C22H24BrNO3/c1-22(2)13-16-12-20(27-5)19(26-4)11-15(16)10-18(24(22)3)21(25)14-6-8-17(23)9-7-14/h6-12H,13H2,1-5H3
• InChIKey: HBSLEMWGIZZRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280275
• PubChem CID: 51052323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7025905
• LogD (pH = 7.4): 4.740066
• Log P: 4.7405653
• Molar Refractivity: 113.487 cm^3
• Polarizability: 42.603092 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