13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-7-one

• ChemBase ID: 208380
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(nc3c(c2)COC(C3)(C)C)nc[nH]c1=O
• Canonical SMILES: O=c1[nH]cnc2c1cc1COC(Cc1n2)(C)C
• InChI: InChI=1S/C12H13N3O2/c1-12(2)4-9-7(5-17-12)3-8-10(15-9)13-6-14-11(8)16/h3,6H,4-5H2,1-2H3,(H,13,14,15,16)
• InChIKey: TUHIDLMYAKCNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one
• IUPAC Traditional name: 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one

Database IDs

• PubChem SID: 164264290
• PubChem CID: 5400743

CALCULATED PROPERTIES

• Acid pKa: 9.738602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7441438
• LogD (pH = 7.4): 0.7424074
• Log P: 0.74416727
• Molar Refractivity: 64.4119 cm^3
• Polarizability: 23.21588 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds