2-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 220049
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)9-11-22-14-7-8-16-15(12-14)18(21)20-10-5-3-4-6-17(20)19-16/h7-9,12H,3-6,10-11H2,1-2H3
• InChIKey: QKTNTNYRTMXAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164275959
• PubChem CID: 17571907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3004158
• LogD (pH = 7.4): 3.3166208
• Log P: 3.3168316
• Molar Refractivity: 89.9653 cm^3
• Polarizability: 33.097866 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