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

• ChemBase ID: 219183
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C13H14N2O2/c16-9-5-6-11-10(8-9)13(17)15-7-3-1-2-4-12(15)14-11/h5-6,8,16H,1-4,7H2
• InChIKey: RWHDOCZLCCUVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275093
• PubChem CID: 16409099

CALCULATED PROPERTIES

• Acid pKa: 8.649892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7901591
• LogD (pH = 7.4): 1.7860494
• Log P: 1.8096915
• Molar Refractivity: 66.3648 cm^3
• Polarizability: 24.072456 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds