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

• ChemBase ID: 207762
• Molecular Formular: C22H15ClFNO3
• Molecular Mass: 395.8108032
• Monoisotopic Mass: 395.07244925
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Fc1cccc(c1CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3)Cl
• InChI: InChI=1S/C22H15ClFNO3/c23-18-6-3-7-19(24)16(18)10-25-11-17-20(27-12-25)9-8-14-13-4-1-2-5-15(13)22(26)28-21(14)17/h1-9H,10-12H2
• InChIKey: HONUJPAQRXSSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methyl]-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-chloro-6-fluorophenyl)methyl]-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: 164263672
• PubChem CID: 1780800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.118587
• LogD (pH = 7.4): 5.1188455
• Log P: 5.118849
• Molar Refractivity: 104.4193 cm^3
• Polarizability: 41.213398 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds