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

• ChemBase ID: 219908
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C17H20N2O4/c1-2-22-16(20)11-23-12-7-8-14-13(10-12)17(21)19-9-5-3-4-6-15(19)18-14/h7-8,10H,2-6,9,11H2,1H3
• InChIKey: IXBXBOOOIKONGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275818
• PubChem CID: 17571778

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9207945
• LogD (pH = 7.4): 1.9360725
• Log P: 1.936271
• Molar Refractivity: 86.4494 cm^3
• Polarizability: 32.306026 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