4-(2H-1,3-benzodioxol-5-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 205534
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c12c3CN(c4cc5c(OCO5)cc4)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19NO5/c24-22-16-4-2-1-3-14(16)15-6-8-18-17(21(15)28-22)10-23(11-25-18)13-5-7-19-20(9-13)27-12-26-19/h5-9H,1-4,10-12H2
• InChIKey: XYEDQINFXCALAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164261444
• PubChem CID: 1773588

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1403713
• LogD (pH = 7.4): 4.1403713
• Log P: 4.1403713
• Molar Refractivity: 101.6993 cm^3
• Polarizability: 39.17254 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