4-(3,4-dimethoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207195
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3CN(c4cc(c(cc4)OC)OC)COc3ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H21NO5/c1-25-19-8-6-13(10-20(19)26-2)23-11-17-18(27-12-23)9-7-15-14-4-3-5-16(14)22(24)28-21(15)17/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: DMWXZAWLDVKIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164263105
• PubChem CID: 1778334

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7572267
• LogD (pH = 7.4): 3.7572267
• Log P: 3.7572267
• Molar Refractivity: 104.2578 cm^3
• Polarizability: 39.897938 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds