![1-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}hexahydro-1H-azepine](/api/spectrum/FTWyUn2lDol/structure.png?h=300&w=458 "1-{[3-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}hexahydro-1H-azepine")
| SpectraBase Compound ID | 9NpmlUrsDtx |
|---|---|
| InChI | InChI=1S/C17H22N2O3/c1-21-14-8-6-13(7-9-14)15-12-16(22-18-15)17(20)19-10-4-2-3-5-11-19/h6-9,16H,2-5,10-12H2,1H3 |
| InChIKey | WSAWEPVTGJTTEO-UHFFFAOYSA-N |
| Mol Weight | 302.37 g/mol |
| Molecular Formula | C17H22N2O3 |
| Exact Mass | 302.163043 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FTWyUn2lDol |
|---|---|
| Name | 1-{[3-(4-Methoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}hexahydro-1H-azepine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.163042573 u |
| Formula | C17H22N2O3 |
| InChI | InChI=1S/C17H22N2O3/c1-21-14-8-6-13(7-9-14)15-12-16(22-18-15)17(20)19-10-4-2-3-5-11-19/h6-9,16H,2-5,10-12H2,1H3 |
| InChIKey | WSAWEPVTGJTTEO-UHFFFAOYSA-N |
| SMILES | C1(C(N2CCCCCC2)=O)ON=C(C1)C=1C=CC(=CC1)OC |