4-(2,5-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207271
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c12c3CN(c4c(ccc(c4)C)C)COc3ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: Cc1ccc(c(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3)C
• InChI: InChI=1S/C22H21NO3/c1-13-6-7-14(2)19(10-13)23-11-18-20(25-12-23)9-8-16-15-4-3-5-17(15)22(24)26-21(16)18/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: XDFJOSVHLQDONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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: 164263181
• PubChem CID: 1778575

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: 38.378918 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