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

• ChemBase ID: 188419
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n12c(=O)c3c(nc1CCCCC2)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1nc1CCCCCn1c2=O
• InChI: InChI=1S/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3
• InChIKey: FWIOKLBSOBCDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244329
• PubChem CID: 1781056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.955532
• LogD (pH = 7.4): 1.9555849
• Log P: 1.9555856
• Molar Refractivity: 70.8471 cm^3
• Polarizability: 25.983059 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds