1-{(1S,11aS)-5,11-Dioxo-7-[3-(trifluoromethyl)phenyl]-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl}-3-isopropylurea
12308
Reference
1-{(1S,11aS)-5,11-Dioxo-7-[3-(trifluoromethyl)phenyl]-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl}-3-isopropylurea Structure
Systematic / IUPAC Name: 1-[(6aS,7S)-6,11-Dioxo-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-propan-2-ylurea
ID: Reference12308
Other Names: NAT3-328142
Formula: C23H23F3N4O3
Spectral Data
1-{(1S,11aS)-5,11-Dioxo-7-[3-(trifluoromethyl)phenyl]-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl}-3-isopropylurea 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 | 960 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 2/27/2023 12:15:51 PM |
Identificators
| InChI | InChI=1S/C23H23F3N4O3/c1-12(2)27-22(33)29-18-8-9-30-19(18)20(31)28-17-7-6-14(11-16(17)21(30)32)13-4-3-5-15(10-13)23(24,25)26/h3-7,10-12,18-19H,8-9H2,1-2H3,(H,28,31)(H2,27,29,33)/t18-,19-/m0/s1 |
| InChI Key | HHESPJPMEIKQIE-OALUTQOASA-N |
| Canonical SMILES | CC(C)NC(=O)NC1CCN2C1C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC(=CC=C4)C(F)(F)F |
| CAS | |
| Splash | |
| Other Names | NAT3-328142 |