2-methyl-6-[(4-methylphenyl)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: 200323
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO3/c1-14-6-8-16(9-7-14)11-24-12-17-10-20-18-4-3-5-19(18)23(25)27-22(20)15(2)21(17)26-13-24/h6-10H,3-5,11-13H2,1-2H3
• InChIKey: MJNXCKDNKVUBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(4-methylphenyl)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: 2-methyl-6-[(4-methylphenyl)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: 164256233
• PubChem CID: 1757566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.830852
• LogD (pH = 7.4): 4.931321
• Log P: 4.932765
• Molar Refractivity: 105.5279 cm^3
• Polarizability: 40.612366 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds