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

• ChemBase ID: 222712
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncn(c2=O)CC
• Canonical SMILES: CCn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3
• InChIKey: ZLBWXTMCJDRWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-11,13-dimethyl-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-ethyl-11,13-dimethyl-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: 164278622
• PubChem CID: 39378416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1789205
• LogD (pH = 7.4): 1.1789314
• Log P: 1.1789315
• Molar Refractivity: 68.6917 cm^3
• Polarizability: 25.041159 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds