4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204369
• Molecular Formular: C21H13F2NO3
• Molecular Mass: 365.3296264
• Monoisotopic Mass: 365.08634972
• SMILES: c12c3CN(c4cc(c(cc4)F)F)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Fc1ccc(cc1F)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13F2NO3/c22-17-7-5-12(9-18(17)23)24-10-16-19(26-11-24)8-6-14-13-3-1-2-4-15(13)21(25)27-20(14)16/h1-9H,10-11H2
• InChIKey: MINPXOMAGJLTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(3,4-difluorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164260279
• PubChem CID: 1768533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.824153
• LogD (pH = 7.4): 4.824153
• Log P: 4.824153
• Molar Refractivity: 95.7168 cm^3
• Polarizability: 36.786266 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds