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

• ChemBase ID: 219836
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C)C
• InChI: InChI=1S/C23H33N3O3/c1-16(2)8-7-9-17(3)24-22(27)15-29-18-11-12-20-19(14-18)23(28)26-13-6-4-5-10-21(26)25-20/h11-12,14,16-17H,4-10,13,15H2,1-3H3,(H,24,27)
• InChIKey: CNINMTWLCWRECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275746
• PubChem CID: 17571721

CALCULATED PROPERTIES

• Acid pKa: 14.685563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7512863
• LogD (pH = 7.4): 3.7667322
• Log P: 3.7669327
• Molar Refractivity: 115.6936 cm^3
• Polarizability: 43.760727 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds