U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C21H20FN3O3
Molecular Weight 381.4002
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of (E)-2-((1-(4-FLUOROBENZYL)-1H-INDAZOLE-3-CARBONYL)IMINO)-3,3-DIMETHYLBUTANOIC ACID

SMILES

CC(C)(C)C(=N/C(=O)C1=NN(CC2=CC=C(F)C=C2)C3=CC=CC=C13)\C(O)=O

InChI

InChIKey=SCXZEAXGJVKXHD-NKFKGCMQSA-N
InChI=1S/C21H20FN3O3/c1-21(2,3)18(20(27)28)23-19(26)17-15-6-4-5-7-16(15)25(24-17)12-13-8-10-14(22)11-9-13/h4-11H,12H2,1-3H3,(H,27,28)/b23-18-

HIDE SMILES / InChI

Molecular Formula C21H20FN3O3
Molecular Weight 381.4002
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:42:29 UTC 2023
Edited
by admin
on Sat Dec 16 18:42:29 UTC 2023
Record UNII
XAM6KN94L4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(E)-2-((1-(4-FLUOROBENZYL)-1H-INDAZOLE-3-CARBONYL)IMINO)-3,3-DIMETHYLBUTANOIC ACID
Systematic Name English
ADB-FUBINACA METABOLITE M23
Common Name English
Code System Code Type Description
FDA UNII
XAM6KN94L4
Created by admin on Sat Dec 16 18:42:29 UTC 2023 , Edited by admin on Sat Dec 16 18:42:29 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN VITRO