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

Details

Stereochemistry ACHIRAL
Molecular Formula C17H22N4O
Molecular Weight 298.3828
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 9-DESMETHYL GRANISETRON

SMILES

CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3)C4=CC=CC=C14

InChI

InChIKey=VIGVTDRZHFWDBM-ITGUQSILSA-N
InChI=1S/C17H22N4O/c1-21-15-8-3-2-7-14(15)16(20-21)17(22)19-13-9-11-5-4-6-12(10-13)18-11/h2-3,7-8,11-13,18H,4-6,9-10H2,1H3,(H,19,22)/t11-,12+,13+

HIDE SMILES / InChI

Molecular Formula C17H22N4O
Molecular Weight 298.3828
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
9JZ8WLY99W
Record Status Validated (UNII)
Record Version