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

• ChemBase ID: 203957
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C23H23NO5/c1-26-20-8-6-14(10-21(20)27-2)11-24-12-18-19(28-13-24)9-7-16-15-4-3-5-17(15)23(25)29-22(16)18/h6-10H,3-5,11-13H2,1-2H3
• InChIKey: NEQAHBWTUOMLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethoxyphenyl)methyl]-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)methyl]-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: 164259867
• PubChem CID: 1767337

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5718148
• LogD (pH = 7.4): 3.5903382
• Log P: 3.5905795
• Molar Refractivity: 108.3719 cm^3
• Polarizability: 42.116848 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds