| SpectraBase Spectrum ID |
JX8YPlVOmHk |
| Name |
3-{2-[4-(4-Fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoacetyl}benzonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
365.153955057 u |
| Formula |
C21H20FN3O2 |
| InChI |
InChI=1S/C21H20FN3O2/c22-19-7-5-16(6-8-19)15-24-9-2-10-25(12-11-24)21(27)20(26)18-4-1-3-17(13-18)14-23/h1,3-8,13H,2,9-12,15H2 |
| InChIKey |
PMOWMBYUDVBRLP-UHFFFAOYSA-N |
| Molecular Weight |
365.408 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(=O)C(=O)N1CCN(CCC1)CC1=CC=C(C=C1)F)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.809258 |
![3-{2-[4-(4-Fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoacetyl}benzonitrile](/api/spectrum/JX8YPlVOmHk/structure.png?h=300&w=458 "3-{2-[4-(4-Fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoacetyl}benzonitrile")
