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

• ChemBase ID: 201079
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19NO5/c24-22-16-3-1-2-14(16)15-5-7-18-17(21(15)28-22)10-23(11-25-18)9-13-4-6-19-20(8-13)27-12-26-19/h4-8H,1-3,9-12H2
• InChIKey: XQSBZOHBUPUHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164256989
• PubChem CID: 1758977

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5119836
• LogD (pH = 7.4): 3.5289352
• Log P: 3.5291555
• Molar Refractivity: 101.2124 cm^3
• Polarizability: 39.550552 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