2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-N-phenylacetamide

• ChemBase ID: 213946
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)CC1)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCc2c(C1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C20H22N2O3/c23-20(21-17-5-2-1-3-6-17)14-22-8-7-15-11-18-19(12-16(15)13-22)25-10-4-9-24-18/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,23)
• InChIKey: GQGJCWGYQYFVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-N-phenylacetamide
• IUPAC Traditional name: 2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-N-phenylacetamide

Database IDs

• PubChem SID: 164269856
• PubChem CID: 4869188

CALCULATED PROPERTIES

• Acid pKa: 13.500649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6832209
• LogD (pH = 7.4): 2.4148512
• Log P: 2.4399085
• Molar Refractivity: 98.095 cm^3
• Polarizability: 37.190445 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds