| SpectraBase Spectrum ID |
2FvK9vB9rtg |
| Name |
(5R,8as)-5-(Phenyl)-1,2,3,4,5,7,8,8A-octahydro-cyclopenta[E][1,4]diazepine-6-carboxylic acid phenylamide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
333.184112372 u |
| Formula |
C21H23N3O |
| InChI |
InChI=1S/C21H23N3O/c25-21(24-16-9-5-2-6-10-16)17-11-12-18-19(17)20(23-14-13-22-18)15-7-3-1-4-8-15/h1-10,18,20,22-23H,11-14H2,(H,24,25)/t18-,20+/m0/s1 |
| InChIKey |
LZHKLHZTMQQFBT-AZUAARDMSA-N |
| Molecular Weight |
333.435 g/mol |
| SMILES |
C12=C(C(NC3=CC=CC=C3)=O)CC[C@@]1(NCCN[C@@]2(C=1C=CC=CC1)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.948618 |
![(5R,8aS)-5-(phenyl)-1,2,3,4,5,7,8,8a-octahydro-cyclopenta[e][1,4]diazepine-6-carboxylic acid phenylamide](/api/spectrum/2FvK9vB9rtg/structure.png?h=300&w=458 "(5R,8aS)-5-(phenyl)-1,2,3,4,5,7,8,8a-octahydro-cyclopenta[e][1,4]diazepine-6-carboxylic acid phenylamide")
