N-(2H-1,3-benzodioxol-5-yl)-2-{[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl]oxy}acetamide

• ChemBase ID: 221414
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1cc4c(OCO4)cc1)cc3)CC=C)CCCCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2ccc3c(c2)OCO3)ccc2c1c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C25H25N3O5/c1-2-6-17-19(31-14-23(29)26-16-8-10-20-21(13-16)33-15-32-20)11-9-18-24(17)25(30)28-12-5-3-4-7-22(28)27-18/h2,8-11,13H,1,3-7,12,14-15H2,(H,26,29)
• InChIKey: IGNJTNJABAAKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl]oxy}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{[12-oxo-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl]oxy}acetamide

Database IDs

• PubChem SID: 164277324
• PubChem CID: 29147298

CALCULATED PROPERTIES

• Acid pKa: 12.5835905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.582411
• LogD (pH = 7.4): 3.58958
• Log P: 3.589675
• Molar Refractivity: 125.2632 cm^3
• Polarizability: 46.380146 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds