6-(2,3-dimethylphenyl)-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: 205649
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2c(c(ccc2)C)C)C1
• Canonical SMILES: Cc1cccc(c1C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO3/c1-13-6-4-9-20(14(13)2)24-11-16-10-19-17-7-5-8-18(17)23(25)27-22(19)15(3)21(16)26-12-24/h4,6,9-10H,5,7-8,11-12H2,1-3H3
• InChIKey: BEDJAXAFNWNWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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: 164261559
• PubChem CID: 1774442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6128335
• LogD (pH = 7.4): 5.6128335
• Log P: 5.6128335
• Molar Refractivity: 106.455 cm^3
• Polarizability: 40.146126 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds