6-(2H-1,3-benzodioxol-5-ylmethyl)-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: 204380
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO5/c1-13-21-15(8-18-16-3-2-4-17(16)23(25)29-22(13)18)10-24(11-26-21)9-14-5-6-19-20(7-14)28-12-27-19/h5-8H,2-4,9-12H2,1H3
• InChIKey: MRKMBOCKWLBZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164260290
• PubChem CID: 1768570

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.015521
• LogD (pH = 7.4): 4.042226
• Log P: 4.042577
• Molar Refractivity: 106.2536 cm^3
• Polarizability: 41.314766 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