12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl acetate

• ChemBase ID: 219339
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C15H16N2O3/c1-10(18)20-11-6-7-13-12(9-11)15(19)17-8-4-2-3-5-14(17)16-13/h6-7,9H,2-5,8H2,1H3
• InChIKey: KERZBAAPFXHSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275249
• PubChem CID: 16409246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7147435
• LogD (pH = 7.4): 1.7204447
• Log P: 1.7205179
• Molar Refractivity: 75.5163 cm^3
• Polarizability: 27.911175 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds