2-(benzyloxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 219987
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCc1ccccc1
• Canonical SMILES: O=c1n2CCCCCc2nc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C20H20N2O2/c23-20-17-13-16(24-14-15-7-3-1-4-8-15)10-11-18(17)21-19-9-5-2-6-12-22(19)20/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2
• InChIKey: HSXYUVFHQUVSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-(benzyloxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164275897
• PubChem CID: 17571852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6637356
• LogD (pH = 7.4): 3.6798491
• Log P: 3.6800587
• Molar Refractivity: 95.4597 cm^3
• Polarizability: 35.56449 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds