6-(3,4-dimethoxyphenyl)-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: 205304
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO5/c1-13-21-14(9-18-16-5-4-6-17(16)23(25)29-22(13)18)11-24(12-28-21)15-7-8-19(26-2)20(10-15)27-3/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: BFTWXOABOHGQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164261214
• PubChem CID: 1772646

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.270648
• LogD (pH = 7.4): 4.270648
• Log P: 4.270648
• Molar Refractivity: 109.299 cm^3
• Polarizability: 41.66205 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