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

• ChemBase ID: 119314
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n12c(=O)c3c(nc1CCCCC2)cccc3.Cl
• Canonical SMILES: O=c1c2ccccc2nc2n1CCCCC2.Cl
• InChI: InChI=1S/C13H14N2O.ClH/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;1H
• InChIKey: LBMJKZSGSDLGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107494
• PubChem CID: 12234738

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

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds