| SpectraBase Spectrum ID |
GZEavhv1Yki |
| Name |
3-Amino-1-oxo-2-phenyl-5-(pyrrolidin-1-yl)-1,2,4A,5,6,7,8,9-octahydropyrimido[1,6-A]azepine-4-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
351.205910444 u |
| Formula |
C20H25N5O |
| InChI |
InChI=1S/C20H25N5O/c21-14-16-18-17(23-11-6-7-12-23)10-4-5-13-24(18)20(26)25(19(16)22)15-8-2-1-3-9-15/h1-3,8-9,17-18H,4-7,10-13,22H2 |
| InChIKey |
AKXWPCFXKWCPJS-UHFFFAOYSA-N |
| Molecular Weight |
351.454 g/mol |
| SMILES |
C1(N(C(=C(C2C(CCCCN12)N1CCCC1)C#N)N)C=1C=CC=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906741 |
![3-Amino-1-oxo-2-phenyl-5-(pyrrolidin-1-yl)-1,2,4a,5,6,7,8,9-octahydropyrimido[1,6-a]azepine-4-carbonitrile](/api/spectrum/GZEavhv1Yki/structure.png?h=300&w=458 "3-Amino-1-oxo-2-phenyl-5-(pyrrolidin-1-yl)-1,2,4a,5,6,7,8,9-octahydropyrimido[1,6-a]azepine-4-carbonitrile")
