11-(3,4-dimethoxyphenyl)-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one

• ChemBase ID: 60953
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: n12c(nc3c2cccc3)[nH]c(cc1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)n2c([nH]1)nc1c2cccc1
• InChI: InChI=1S/C18H15N3O3/c1-23-15-8-7-11(9-16(15)24-2)13-10-17(22)21-14-6-4-3-5-12(14)19-18(21)20-13/h3-10H,1-2H3,(H,19,20)
• InChIKey: MLIPCSKLNQGSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3,4-dimethoxyphenyl)-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one
• IUPAC Traditional name: 11-(3,4-dimethoxyphenyl)-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-13-one
• Synonyms: 2-(3,4-Dimethoxyphenyl)pyrimido-[1,2-a]benzimidazol-4(1H)-one

Database IDs

• MDL Number: MFCD08132701
• PubChem SID: 162026694
• PubChem CID: 16422267

CALCULATED PROPERTIES

• Acid pKa: 10.733974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6651568
• LogD (pH = 7.4): 2.6649704
• Log P: 2.6651618
• Molar Refractivity: 90.8795 cm^3
• Polarizability: 35.08605 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false