6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 205561
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21NO5/c1-13-21-14(9-18-16-3-2-4-17(16)23(25)29-22(13)18)11-24(12-28-21)15-5-6-19-20(10-15)27-8-7-26-19/h5-6,9-10H,2-4,7-8,11-12H2,1H3
• InChIKey: CPZKUIWFVJVJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164261471
• PubChem CID: 1773678

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.099123
• LogD (pH = 7.4): 4.099123
• Log P: 4.099123
• Molar Refractivity: 107.33 cm^3
• Polarizability: 40.938507 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