9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 222282
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(=O)C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C19H17ClN2O2/c20-14-6-3-5-13(11-14)12-22-16-8-2-1-7-15(16)18(23)21-10-4-9-17(21)19(22)24/h1-3,5-8,11,17H,4,9-10,12H2
• InChIKey: BAQPDFGMOCUSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 9-[(3-chlorophenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164278192
• PubChem CID: 25239710

CALCULATED PROPERTIES

• Acid pKa: 14.718693
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.020615
• LogD (pH = 7.4): 3.0206153
• Log P: 3.0206153
• Molar Refractivity: 93.0533 cm^3
• Polarizability: 35.41176 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds