4-(2H-1,3-benzodioxol-5-yl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 205991
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: c12c3CN(c4cc5c(OCO5)cc4)COc3ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17NO5/c23-21-15-3-1-2-13(15)14-5-7-17-16(20(14)27-21)9-22(10-24-17)12-4-6-18-19(8-12)26-11-25-18/h4-8H,1-3,9-11H2
• InChIKey: FYOMDRIUOOPTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164261901
• PubChem CID: 1806409

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6958027
• LogD (pH = 7.4): 3.6958027
• Log P: 3.6958027
• Molar Refractivity: 97.0983 cm^3
• Polarizability: 37.33613 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds