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

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H18ClNO2
Molecular Weight 327.8054
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NNC-112

SMILES

CN1CCc2cc(c(cc2[C@]([H])(C1)c3cccc4ccoc43)O)Cl

InChI

InChIKey=RUSANBIFMAXXSJ-MRXNPFEDSA-N
InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C19H18ClNO2
Molecular Weight 327.8054
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 03:49:26 UTC 2021
Edited
by admin
on Sat Jun 26 03:49:26 UTC 2021
Record UNII
KH84I8R060
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NNC-112
Code English
1H-3-BENZAZEPIN-7-OL, 5-(7-BENZOFURANYL)-8-CHLORO-2,3,4,5-TETRAHYDRO-3-METHYL-, (5S)-
Common Name English
(+)-NNC 112
Code English
(S)-5-(BENZOFURAN-7-YL)-8-CHLORO-3-METHYL-2,3,4,5-TETRAHYDRO-1H-BENZO(D)AZEPIN-7-OL
Common Name English
Code System Code Type Description
FDA UNII
KH84I8R060
Created by admin on Sat Jun 26 03:49:26 UTC 2021 , Edited by admin on Sat Jun 26 03:49:26 UTC 2021
PRIMARY
PUBCHEM
130424
Created by admin on Sat Jun 26 03:49:26 UTC 2021 , Edited by admin on Sat Jun 26 03:49:26 UTC 2021
PRIMARY
CAS
125341-24-4
Created by admin on Sat Jun 26 03:49:26 UTC 2021 , Edited by admin on Sat Jun 26 03:49:26 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
LABELED -> NON-LABELED
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY