(2S,5aS,8aR)-1-Methyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6-[3-(trifluoromethoxy)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one
12100
Reference
(2S,5aS,8aR)-1-Methyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6-[3-(trifluoromethoxy)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one Structure
Systematic / IUPAC Name: (2S,5aS,8aR)-1-Methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-5-one
ID: Reference12100
Other Names: NAT23-390843
Formula: C23H31F3N4O3
Spectral Data
(2S,5aS,8aR)-1-Methyl-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6-[3-(trifluoromethoxy)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 1 |
| No. of Spectra | 1345 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 1/5/2023 9:28:46 AM |
Identificators
| InChI | InChI=1S/C23H31F3N4O3/c1-28-17(7-8-20(31)29-10-2-3-11-29)14-27-22(32)21-19(28)9-12-30(21)15-16-5-4-6-18(13-16)33-23(24,25)26/h4-6,13,17,19,21H,2-3,7-12,14-15H2,1H3,(H,27,32)/t17-,19+,21-/m0/s1 |
| InChI Key | AXNPSQDMIOEFNK-DSKINZAPSA-N |
| Canonical SMILES | CN1C2CCN(C2C(=O)NCC1CCC(=O)N3CCCC3)CC4=CC(=CC=C4)OC(F)(F)F |
| CAS | |
| Splash | |
| Other Names | NAT23-390843 |