| SpectraBase Spectrum ID |
IqYZ998cT7Z |
| Name |
2,3,6,7-Tetrahydro-7-methyl-8-methylthio-4-(4-nitrophenyl)-2-phenyl-1H-pyrimido-[4,5-B]-[1,4]-diazepin-6-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
421.120860663 u |
| Formula |
C21H19N5O3S |
| InChI |
InChI=1S/C21H19N5O3S/c1-25-20(27)18-19(24-21(25)30-2)23-17(13-6-4-3-5-7-13)12-16(22-18)14-8-10-15(11-9-14)26(28)29/h3-11,17,23H,12H2,1-2H3 |
| InChIKey |
WSASOTZFWHBMOA-UHFFFAOYSA-N |
| Molecular Weight |
421.475 g/mol |
| SMILES |
C1(NC=2N=C(N(C(C2N=C(C1)C1=CC=C(N(=O)=O)C=C1)=O)C)SC)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889825 |
![2,3,6,7-Tetrahydro-7-methyl-8-methylthio-4-(4-nitrophenyl)-2-phenyl-1H-pyrimido-[4,5-B]-[1,4]-diazepin-6-one](/api/spectrum/IqYZ998cT7Z/structure.png?h=300&w=458 "2,3,6,7-Tetrahydro-7-methyl-8-methylthio-4-(4-nitrophenyl)-2-phenyl-1H-pyrimido-[4,5-B]-[1,4]-diazepin-6-one")
