2-methyl-6-(2-methylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 205400
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H21NO3/c1-13-6-3-4-9-19(13)23-11-15-10-18-16-7-5-8-17(16)22(24)26-21(18)14(2)20(15)25-12-23/h3-4,6,9-10H,5,7-8,11-12H2,1-2H3
• InChIKey: QMTIAKDADXNXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-methylphenyl)-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-(2-methylphenyl)-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: 164261310
• PubChem CID: 1772971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.099412
• LogD (pH = 7.4): 5.099412
• Log P: 5.099412
• Molar Refractivity: 101.4138 cm^3
• Polarizability: 38.381374 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