4-(2H-1,3-benzodioxol-5-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,11,16-tetraen-6-one

• ChemBase ID: 215846
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: C12=CC(CC(=O)N1CCc1c2cc2c(c1)OCO2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C=C2N1CCc1c2cc2c(c1)OCO2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17NO5/c23-21-8-14(12-1-2-17-18(6-12)25-10-24-17)5-16-15-9-20-19(26-11-27-20)7-13(15)3-4-22(16)21/h1-2,5-7,9,14H,3-4,8,10-11H2
• InChIKey: XXULFUIPGMZFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,11,16-tetraen-6-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,11,16-tetraen-6-one

Database IDs

• PubChem SID: 164271756
• PubChem CID: 16406382

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2477975
• LogD (pH = 7.4): 2.2477975
• Log P: 2.2477975
• Molar Refractivity: 97.0188 cm^3
• Polarizability: 37.335926 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