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

• ChemBase ID: 226813
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n12c(=O)c3c(nc1CCCCC2)cccc3
• Canonical SMILES: O=c1c2ccccc2nc2n1CCCCC2
• InChI: InChI=1S/C13H14N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7H,1-2,5,8-9H2
• InChIKey: HTLIIBRHXAULMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282723
• PubChem CID: 78144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1078742
• LogD (pH = 7.4): 2.1131887
• Log P: 2.113257
• Molar Refractivity: 64.3839 cm^3
• Polarizability: 23.455769 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds