5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

• ChemBase ID: 207907
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12c(c3c(o1)nc1c(c3)COC(C1)(C)C)nc[nH]c2=O
• Canonical SMILES: O=c1[nH]cnc2c1oc1c2cc2c(n1)CC(OC2)(C)C
• InChI: InChI=1S/C14H13N3O3/c1-14(2)4-9-7(5-19-14)3-8-10-11(20-13(8)17-9)12(18)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,18)
• InChIKey: YWDYVCDYDRRUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
• IUPAC Traditional name: 5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

Database IDs

• PubChem SID: 164263817
• PubChem CID: 1781776

CALCULATED PROPERTIES

• Acid pKa: 8.944335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59615594
• LogD (pH = 7.4): 0.5854892
• Log P: 0.5962963
• Molar Refractivity: 72.7696 cm^3
• Polarizability: 26.950302 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds