13-benzoyl-5-methyl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione

• ChemBase ID: 181081
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N12C(=O)C(N(C(=O)c3ccccc3)CC2)CCCC(=O)c2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCCC1C(=O)N2CCN1C(=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-15-10-11-18-17(14-15)20(25)9-5-8-19-22(27)23(18)12-13-24(19)21(26)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,19H,5,8-9,12-13H2,1H3
• InChIKey: JPPGVCFJYWRWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-benzoyl-5-methyl-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione
• IUPAC Traditional name: 13-benzoyl-5-methyl-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione

Database IDs

• PubChem SID: 164236991
• PubChem CID: 2843537

CALCULATED PROPERTIES

• Acid pKa: 14.765788
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.830661
• LogD (pH = 7.4): 2.8306613
• Log P: 2.8306613
• Molar Refractivity: 103.1242 cm^3
• Polarizability: 39.04281 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