| SpectraBase Spectrum ID |
7v2iB9nkHTR |
| Name |
7-Chloranyl-4-(3,4-dimethoxyphenyl)carbonyl-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.109562991 u |
| Formula |
C24H20ClFN2O4 |
| InChI |
InChI=1S/C24H20ClFN2O4/c1-31-20-10-5-15(11-21(20)32-2)24(30)28-13-22(29)27-19-9-6-16(25)12-18(19)23(28)14-3-7-17(26)8-4-14/h3-12,23H,13H2,1-2H3,(H,27,29) |
| InChIKey |
STXLFWFZDBHYEB-UHFFFAOYSA-N |
| Molecular Weight |
454.885 g/mol |
| SMILES |
COC=1C=CC(C(N2C(C3=C(C=CC(=C3)Cl)NC(C2)=O)C=2C=CC(=CC2)F)=O)=CC1OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.878358 |
