6-[(2-methoxyphenyl)methyl]-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: 205465
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO4/c1-14-21-16(10-19-17-7-5-8-18(17)23(25)28-22(14)19)12-24(13-27-21)11-15-6-3-4-9-20(15)26-2/h3-4,6,9-10H,5,7-8,11-13H2,1-2H3
• InChIKey: AFEOIOOLAZSRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164261375
• PubChem CID: 1773381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.222758
• LogD (pH = 7.4): 4.26116
• Log P: 4.261672
• Molar Refractivity: 106.9499 cm^3
• Polarizability: 41.360027 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds