4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one

• ChemBase ID: 187728
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C12=C(C(=O)OC(C2)C)CCC2N1CCc1c2cccc1
• Canonical SMILES: CC1OC(=O)C2=C(C1)N1CCc3c(C1CC2)cccc3
• InChI: InChI=1S/C17H19NO2/c1-11-10-16-14(17(19)20-11)6-7-15-13-5-3-2-4-12(13)8-9-18(15)16/h2-5,11,15H,6-10H2,1H3
• InChIKey: HQLGGOMFPAXSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one
• IUPAC Traditional name: 4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one

Database IDs

• PubChem SID: 164243638
• PubChem CID: 3733041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0927384
• LogD (pH = 7.4): 2.5304186
• Log P: 2.7114658
• Molar Refractivity: 78.9696 cm^3
• Polarizability: 29.974785 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Rare Derivatives of Natural Compounds