3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 228080
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: N1(C(=O)Cc2c(C=C1)cc(c(c2)OC)OC)CC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CN1C=Cc2c(CC1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H23NO6/c1-26-18-6-5-15(10-19(18)27-2)17(24)13-23-8-7-14-9-20(28-3)21(29-4)11-16(14)12-22(23)25/h5-11H,12-13H2,1-4H3
• InChIKey: FZJMGSTUYLWDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

Database IDs

• PubChem SID: 164283990
• PubChem CID: 71755197

CALCULATED PROPERTIES

• Acid pKa: 15.665805
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9875084
• LogD (pH = 7.4): 1.9875084
• Log P: 1.9875084
• Molar Refractivity: 108.1384 cm^3
• Polarizability: 41.423767 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds