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

• ChemBase ID: 220518
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C23H22N4O3/c28-22(25-16-5-7-19-15(12-16)9-10-24-19)14-30-17-6-8-20-18(13-17)23(29)27-11-3-1-2-4-21(27)26-20/h5-10,12-13,24H,1-4,11,14H2,(H,25,28)
• InChIKey: IPDCDTOSWAPXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276428
• PubChem CID: 17572319

CALCULATED PROPERTIES

• Acid pKa: 12.496557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.950988
• LogD (pH = 7.4): 2.9664288
• Log P: 2.9666328
• Molar Refractivity: 116.2955 cm^3
• Polarizability: 43.80596 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds