Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII DL5J0B8VSS
Parent Compound: TAFENOQUINE

Structure

InChI Key CQBKFGJRAOXYIP-UHFFFAOYSA-N
Smiles COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O
InChI
InChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34F3N3O7
Molecular Weight 581.59
AlogP 5.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 78.63
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2364635
FDA SRS DL5J0B8VSS
PubChem 163761
SureChEMBL SCHEMBL1004186