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

• ChemBase ID: 220079
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)24-17(21)11-23-13-7-8-15-14(10-13)18(22)20-9-5-3-4-6-16(20)19-15/h7-8,10,12H,3-6,9,11H2,1-2H3
• InChIKey: WXMMBLVQFBEISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275989
• PubChem CID: 17571932

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3373694
• LogD (pH = 7.4): 2.3526475
• Log P: 2.352846
• Molar Refractivity: 90.8682 cm^3
• Polarizability: 34.139606 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds