5,11,13-trimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 222537
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncn(c2=O)C
• Canonical SMILES: Cc1cc(C)c2c(n1)oc1c2ncn(c1=O)C
• InChI: InChI=1S/C12H11N3O2/c1-6-4-7(2)14-11-8(6)9-10(17-11)12(16)15(3)5-13-9/h4-5H,1-3H3
• InChIKey: ZATDWVQQVBEYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,13-trimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 5,11,13-trimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164278447
• PubChem CID: 39378202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82211345
• LogD (pH = 7.4): 0.82212347
• Log P: 0.8221236
• Molar Refractivity: 63.9431 cm^3
• Polarizability: 23.20658 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds