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

• ChemBase ID: 219362
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C16H18N2O4/c1-21-15(19)10-22-11-6-7-13-12(9-11)16(20)18-8-4-2-3-5-14(18)17-13/h6-7,9H,2-5,8,10H2,1H3
• InChIKey: IVZGSKFAUQWZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275272
• PubChem CID: 16409268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5639864
• LogD (pH = 7.4): 1.5792645
• Log P: 1.579463
• Molar Refractivity: 81.7008 cm^3
• Polarizability: 30.473787 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds