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

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H27F3N2O2
Molecular Weight 432.4786
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of A-372159

SMILES

[H][C@]12CCNC[C@@]1([H])C3=C4N2CCCOC4=CC(=C3)C5=C(C=C(OC(C)C)C=C5)C(F)(F)F

InChI

InChIKey=LADKOBQJOCFCQU-FPOVZHCZSA-N
InChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3/t19-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C24H27F3N2O2
Molecular Weight 432.4786
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:45:43 UTC 2023
Edited
by admin
on Thu Jul 06 23:45:43 UTC 2023
Record UNII
NK36K7QB8G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
A-372159
Code English
5H-Pyrido[3′,4′:4,5]pyrrolo[1,2,3-ef][1,5]benzoxazepine, 6,7,8a,9,10,11,12,12a-octahydro-2-[4-(1-methylethoxy)-2-(trifluoromethyl)phenyl]-, (8aS,12aR)-
Systematic Name English
(8AS,12AR)-6,7,8A,9,10,11,12,12A-OCTAHYDRO-2-(4-(1-METHYLETHOXY)-2-(TRIFLUOROMETHYL)PHENYL)-5H-PYRIDO(3',4':4,5)PYRROLO(1,2,3-EF)(1,5)BENZOXAZEPINE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID701028135
Created by admin on Thu Jul 06 23:45:44 UTC 2023 , Edited by admin on Thu Jul 06 23:45:44 UTC 2023
PRIMARY
FDA UNII
NK36K7QB8G
Created by admin on Thu Jul 06 23:45:44 UTC 2023 , Edited by admin on Thu Jul 06 23:45:44 UTC 2023
PRIMARY
WIKIPEDIA
A-372159
Created by admin on Thu Jul 06 23:45:44 UTC 2023 , Edited by admin on Thu Jul 06 23:45:44 UTC 2023
PRIMARY
PUBCHEM
11430408
Created by admin on Thu Jul 06 23:45:44 UTC 2023 , Edited by admin on Thu Jul 06 23:45:44 UTC 2023
PRIMARY
CAS
313543-60-1
Created by admin on Thu Jul 06 23:45:44 UTC 2023 , Edited by admin on Thu Jul 06 23:45:44 UTC 2023
PRIMARY
Related Record Type Details
TARGET->PARTIAL AGONIST
TARGET->PARTIAL AGONIST