6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 227325
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: N1(C(=O)c2cc3NC(=O)COc3cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H20N2O5/c1-25-17-8-12-5-6-22(10-14(12)9-18(17)26-2)20(24)13-3-4-16-15(7-13)21-19(23)11-27-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,23)
• InChIKey: NAPNBQHKFCWUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one

Database IDs

• PubChem SID: 164283235
• PubChem CID: 71754453

CALCULATED PROPERTIES

• Acid pKa: 11.4667425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5016247
• LogD (pH = 7.4): 1.50159
• Log P: 1.5016254
• Molar Refractivity: 100.5455 cm^3
• Polarizability: 37.449856 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds