2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(propan-2-yl)acetamide

• ChemBase ID: 219937
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)19-17(22)11-24-13-7-8-15-14(10-13)18(23)21-9-5-3-4-6-16(21)20-15/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,22)
• InChIKey: OLKXSMMEPPXXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275847
• PubChem CID: 17571804

CALCULATED PROPERTIES

• Acid pKa: 14.348512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6080387
• LogD (pH = 7.4): 1.6234846
• Log P: 1.6236854
• Molar Refractivity: 92.818 cm^3
• Polarizability: 34.570866 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds