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

• ChemBase ID: 207058
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO5/c25-23-17-4-2-1-3-15(17)16-6-8-19-18(22(16)29-23)11-24(12-26-19)10-14-5-7-20-21(9-14)28-13-27-20/h5-9H,1-4,10-13H2
• InChIKey: BNJDIBAZBZORFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164262968
• PubChem CID: 1777908

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.956552
• LogD (pH = 7.4): 3.9735038
• Log P: 3.9737241
• Molar Refractivity: 105.8134 cm^3
• Polarizability: 41.388935 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds