7,10,12,12-tetramethyl-3-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),10-tetraene-2,4-dione

• ChemBase ID: 60735
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(=O)n2c3c(c(=O)o1)cc(cc3C(=CC2(C)C)C)C
• Canonical SMILES: Cc1cc2C(=CC(n3c2c(c1)c(=O)oc3=O)(C)C)C
• InChI: InChI=1S/C15H15NO3/c1-8-5-10-9(2)7-15(3,4)16-12(10)11(6-8)13(17)19-14(16)18/h5-7H,1-4H3
• InChIKey: WKBCUFYIGUUJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,10,12,12-tetramethyl-3-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),10-tetraene-2,4-dione
• IUPAC Traditional name: 7,10,12,12-tetramethyl-3-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13),10-tetraene-2,4-dione
• Synonyms: 5,5,7,9-Tetramethyl-1H,5H-[1,3]oxazino[5,4,3-ij]-quinoline-1,3-dione

Database IDs

• MDL Number: MFCD19103525
• PubChem SID: 162026476
• PubChem CID: 50878131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2112849
• LogD (pH = 7.4): 3.2112849
• Log P: 3.2112849
• Molar Refractivity: 72.1956 cm^3
• Polarizability: 27.133808 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false