U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C31H32N6O5
Molecular Weight 568.623
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of N-nitroso-nintedanib

SMILES

COC(=O)C1=CC2=C(C=C1)\C(C(=O)N2)=C(\N(N=O)C3=CC=C(C=C3)N(C)C(=O)CN4CCN(C)CC4)C5=CC=CC=C5

InChI

InChIKey=ABIVFQLZFKBNAN-ZIADKAODSA-N
InChI=1S/C31H32N6O5/c1-34-15-17-36(18-16-34)20-27(38)35(2)23-10-12-24(13-11-23)37(33-41)29(21-7-5-4-6-8-21)28-25-14-9-22(31(40)42-3)19-26(25)32-30(28)39/h4-14,19H,15-18,20H2,1-3H3,(H,32,39)/b29-28-

HIDE SMILES / InChI

Molecular Formula C31H32N6O5
Molecular Weight 568.623
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
BF4CNJ6BG9
Record Status Validated (UNII)
Record Version