2-hydroxy-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 221592
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(=O)n2c(nc3c1c(c(cc3)O)CC=C)CCCCC2
• Canonical SMILES: C=CCc1c(O)ccc2c1c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2
• InChIKey: NYOGAOMLDBVPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277502
• PubChem CID: 29147762

CALCULATED PROPERTIES

• Acid pKa: 8.458705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.898907
• LogD (pH = 7.4): 2.872192
• Log P: 2.9082623
• Molar Refractivity: 80.6521 cm^3
• Polarizability: 29.341627 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds