2-[(4-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220517
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C21H22N2O3/c1-25-16-8-6-15(7-9-16)14-26-17-10-11-19-18(13-17)21(24)23-12-4-2-3-5-20(23)22-19/h6-11,13H,2-5,12,14H2,1H3
• InChIKey: YQGKYDVLMNWGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methoxy]-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164276427
• PubChem CID: 17572318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5060644
• LogD (pH = 7.4): 3.522178
• Log P: 3.5223875
• Molar Refractivity: 101.9229 cm^3
• Polarizability: 38.081093 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds