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

• ChemBase ID: 223320
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)C(=O)c1ccccc1
• Canonical SMILES: O=C1C2CCCN2C(=O)c2c(N1C(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-17(13-7-2-1-3-8-13)21-15-10-5-4-9-14(15)18(23)20-12-6-11-16(20)19(21)24/h1-5,7-10,16H,6,11-12H2
• InChIKey: VVAPASIPEYZFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279230
• PubChem CID: 43841328

CALCULATED PROPERTIES

• Acid pKa: 12.987328
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.311204
• LogD (pH = 7.4): 2.311203
• Log P: 2.3112042
• Molar Refractivity: 88.9756 cm^3
• Polarizability: 33.591995 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds