6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 214118
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1c2cc(C(=O)CN3Cc4c(cc(c(c4)OC)OC)CC3)ccc2OCC1=O
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)CC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C21H22N2O5/c1-26-19-8-13-5-6-23(10-15(13)9-20(19)27-2)11-17(24)14-3-4-18-16(7-14)22-21(25)12-28-18/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,22,25)
• InChIKey: MIKZBHXRASAONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2,4-dihydro-1,4-benzoxazin-3-one

Database IDs

• PubChem SID: 164270028
• PubChem CID: 4869497

CALCULATED PROPERTIES

• Acid pKa: 11.485761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1892143
• LogD (pH = 7.4): 1.6424316
• Log P: 1.652779
• Molar Refractivity: 105.5055 cm^3
• Polarizability: 39.782024 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds