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

• ChemBase ID: 219958
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C17H20N2O2/c1-12(2)11-21-13-7-8-15-14(10-13)17(20)19-9-5-3-4-6-16(19)18-15/h7-8,10H,1,3-6,9,11H2,2H3
• InChIKey: OUJXPBVMXBGHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275868
• PubChem CID: 17571824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9138188
• LogD (pH = 7.4): 2.9299865
• Log P: 2.9301968
• Molar Refractivity: 84.2918 cm^3
• Polarizability: 31.256365 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds