| SpectraBase Spectrum ID |
I48G9h03p9f |
| Name |
1-(4-Chlorophenyl)-9-fluoranyl-4,5-dihydro-[1,2,4]triazolo[5,1-D][1,5]benzoxazepin-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.052382467 u |
| Formula |
C16H11ClFN3O2 |
| InChI |
InChI=1S/C16H11ClFN3O2/c17-10-1-4-12(5-2-10)20-16(22)19-15-7-8-23-14-6-3-11(18)9-13(14)21(15)20/h1-6,9H,7-8H2 |
| InChIKey |
ZIQDLZQACZNSOU-UHFFFAOYSA-N |
| Molecular Weight |
331.734 g/mol |
| SMILES |
C1=2N(N(C(N2)=O)C2=CC=C(C=C2)Cl)C=2C(OCC1)=CC=C(C2)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928773 |
![1-(4-Chlorophenyl)-9-fluoranyl-4,5-dihydro-[1,2,4]triazolo[5,1-D][1,5]benzoxazepin-2-one](/api/spectrum/I48G9h03p9f/structure.png?h=300&w=458 "1-(4-Chlorophenyl)-9-fluoranyl-4,5-dihydro-[1,2,4]triazolo[5,1-D][1,5]benzoxazepin-2-one")
