4-(3-methylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207244
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C21H19NO3/c1-13-4-2-5-14(10-13)22-11-18-19(24-12-22)9-8-16-15-6-3-7-17(15)21(23)25-20(16)18/h2,4-5,8-10H,3,6-7,11-12H2,1H3
• InChIKey: SGPXLHLXRLMEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-(3-methylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164263154
• PubChem CID: 1778490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5859904
• LogD (pH = 7.4): 4.5859904
• Log P: 4.5859904
• Molar Refractivity: 96.3726 cm^3
• Polarizability: 36.614407 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds