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

Details

Stereochemistry RACEMIC
Molecular Formula C13H12F3N3O3
Molecular Weight 315.2479
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-(7-Amino-1,2,4,5-tetrahydro-8-nitro-1,5-methano-3H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

SMILES

NC1=CC2=C(C=C1[N+]([O-])=O)[C@@H]3C[C@H]2CN(C3)C(=O)C(F)(F)F

InChI

InChIKey=OSGVAKUNQZYSSU-NKWVEPMBSA-N
InChI=1S/C13H12F3N3O3/c14-13(15,16)12(20)18-4-6-1-7(5-18)9-3-11(19(21)22)10(17)2-8(6)9/h2-3,6-7H,1,4-5,17H2/t6-,7+/m0/s1

HIDE SMILES / InChI

Molecular Formula C13H12F3N3O3
Molecular Weight 315.2479
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 Wed Apr 02 11:13:03 GMT 2025
Edited
by admin
on Wed Apr 02 11:13:03 GMT 2025
Record UNII
K2YDD3W2X8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Depyrazine 7-Nitro-8-aminophenyl N-Trifluoroacetyl Varenicline
Preferred Name English
1-(7-Amino-1,2,4,5-tetrahydro-8-nitro-1,5-methano-3H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
Systematic Name English
3-(Trifluoroacetyl)-8-nitro-2,3,4,5-tetrahydro-1H-1,5-methano-3-benzazepin-7-amine
Systematic Name English
Ethanone, 1-(7-amino-1,2,4,5-tetrahydro-8-nitro-1,5-methano-3H-3-benzazepin-3-yl)-2,2,2-trifluoro-
Systematic Name English
Code System Code Type Description
PUBCHEM
168429475
Created by admin on Wed Apr 02 11:13:03 GMT 2025 , Edited by admin on Wed Apr 02 11:13:03 GMT 2025
PRIMARY
FDA UNII
K2YDD3W2X8
Created by admin on Wed Apr 02 11:13:03 GMT 2025 , Edited by admin on Wed Apr 02 11:13:03 GMT 2025
PRIMARY
CAS
950781-89-2
Created by admin on Wed Apr 02 11:13:03 GMT 2025 , Edited by admin on Wed Apr 02 11:13:03 GMT 2025
PRIMARY