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

• ChemBase ID: 220990
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CCCN2C(=O)c2c(N1Cc1ccccc1)cccc2
• InChI: InChI=1S/C19H18N2O2/c22-18-15-9-4-5-10-16(15)21(13-14-7-2-1-3-8-14)19(23)17-11-6-12-20(17)18/h1-5,7-10,17H,6,11-13H2
• InChIKey: MSMQFUOLWJINDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276900
• PubChem CID: 16653478

CALCULATED PROPERTIES

• Acid pKa: 14.7186985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4165704
• LogD (pH = 7.4): 2.4165707
• Log P: 2.4165707
• Molar Refractivity: 88.2485 cm^3
• Polarizability: 33.5376 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