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

Details

Stereochemistry ACHIRAL
Molecular Formula C29H30F6N4O
Molecular Weight 564.5651
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RO-0681133

SMILES

CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C2=CN=C(C=C2C3=CC=CC=C3C)N4CCNCC4

InChI

InChIKey=SRVSDBHUBFLSFE-UHFFFAOYSA-N
InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3

HIDE SMILES / InChI

Molecular Formula C29H30F6N4O
Molecular Weight 564.5651
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 06:34:24 UTC 2019
Edited
by admin
on Tue Oct 22 06:34:24 UTC 2019
Record UNII
B4FE9RD2SF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RO-0681133
Code English
NETUPITANT METABOLITE N-DESMETHYL NETUPITANT
Common Name English
N-DESMETHYL NETUPITANT
Common Name English
NETUPITANT METABOLITE M1
Systematic Name English
Code System Code Type Description
CAS
290296-72-9
Created by admin on Tue Oct 22 06:34:24 UTC 2019 , Edited by admin on Tue Oct 22 06:34:24 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
of parent exposure
MAJOR
AUC