4-[2-(3-fluorophenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204322
• Molecular Formular: C23H18FNO3
• Molecular Mass: 375.3923232
• Monoisotopic Mass: 375.12707166
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H18FNO3/c24-16-5-3-4-15(12-16)10-11-25-13-20-21(27-14-25)9-8-18-17-6-1-2-7-19(17)23(26)28-22(18)20/h1-9,12H,10-11,13-14H2
• InChIKey: GLLNMGDZEGAJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]-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: 164260232
• PubChem CID: 1768420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7889786
• LogD (pH = 7.4): 4.80328
• Log P: 4.8034654
• Molar Refractivity: 104.3695 cm^3
• Polarizability: 41.10756 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds