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

• ChemBase ID: 219824
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(Cc1c[nH]c2c1cccc2)C)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C26H28N4O3/c1-17(13-18-15-27-22-8-5-4-7-20(18)22)28-25(31)16-33-19-10-11-23-21(14-19)26(32)30-12-6-2-3-9-24(30)29-23/h4-5,7-8,10-11,14-15,17,27H,2-3,6,9,12-13,16H2,1H3,(H,28,31)
• InChIKey: DQUGLYWBNIXBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275734
• PubChem CID: 17571709

CALCULATED PROPERTIES

• Acid pKa: 14.640032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.363127
• LogD (pH = 7.4): 3.378573
• Log P: 3.3787737
• Molar Refractivity: 128.5235 cm^3
• Polarizability: 49.343594 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds