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

Details

Stereochemistry UNKNOWN
Molecular Formula C23H19ClF4N2O8
Molecular Weight 562.853
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-HYDROXY-2-OXOQUAZEPAM GLUCURONIDE

SMILES

c1ccc(c(c1)C2=NC([H])(C(=O)N(CC(F)(F)F)c3ccc(cc32)Cl)O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O4)O)O)O)F

InChI

InChIKey=UQEYSCSEDAQQFY-RYQNVSPKSA-N
InChI=1S/C23H19ClF4N2O8/c24-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)25)29-19(20(34)30(13)8-23(26,27)28)38-22-17(33)15(31)16(32)18(37-22)21(35)36/h1-7,15-19,22,31-33H,8H2,(H,35,36)/t15-,16-,17+,18-,19?,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H19ClF4N2O8
Molecular Weight 562.853
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 02:14:39 UTC 2021
Edited
by admin
on Sat Jun 26 02:14:39 UTC 2021
Record UNII
81A95YQJ6A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-HYDROXY-2-OXOQUAZEPAM GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 7-CHLORO-5-(2-FLUOROPHENYL)-2,3-DIHYDRO-2-OXO-1-(2,2,2-TRIFLUOROETHYL)-1H-1,4-BENZODIAZEPIN-3-YL
Systematic Name English
Code System Code Type Description
PUBCHEM
91810590
Created by admin on Sat Jun 26 02:14:39 UTC 2021 , Edited by admin on Sat Jun 26 02:14:39 UTC 2021
PRIMARY
FDA UNII
81A95YQJ6A
Created by admin on Sat Jun 26 02:14:39 UTC 2021 , Edited by admin on Sat Jun 26 02:14:39 UTC 2021
PRIMARY
CAS
96107-52-7
Created by admin on Sat Jun 26 02:14:39 UTC 2021 , Edited by admin on Sat Jun 26 02:14:39 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA; URINE