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

• ChemBase ID: 220494
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C14H16N2O2/c1-18-10-6-7-12-11(9-10)14(17)16-8-4-2-3-5-13(16)15-12/h6-7,9H,2-5,8H2,1H3
• InChIKey: NVDVFLBEVFYGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276404
• PubChem CID: 11817402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9380419
• LogD (pH = 7.4): 1.95536
• Log P: 1.9555856
• Molar Refractivity: 70.8471 cm^3
• Polarizability: 25.980251 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds