2-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 219850
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C28H32N4O3/c33-27(31-18-16-30(17-19-31)14-7-10-22-8-3-1-4-9-22)21-35-23-12-13-25-24(20-23)28(34)32-15-6-2-5-11-26(32)29-25/h1,3-4,7-10,12-13,20H,2,5-6,11,14-19,21H2/b10-7+
• InChIKey: GSAUGBYDUBFKLB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethoxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164275760
• PubChem CID: 17571731

CALCULATED PROPERTIES

• Acid pKa: 16.563059
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2404268
• LogD (pH = 7.4): 3.2086148
• Log P: 3.2554867
• Molar Refractivity: 139.5286 cm^3
• Polarizability: 52.140373 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds