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Bretazenil
CAS: 84379-13-5 | C19H20BrN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84379-13-5
Molecular Formula:
C19H20BrN3O3
Molecular Mass:
418.29 g/mol
Names and Synonyms:
Bretazenil
9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (13aS)-
9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (S)-
Ro 16-6028
Bretazenil
Ro 16-6028/000
Identifiers:
SMILES:
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChI:
InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.29 g/mol | CAS Common Chemistry |
| 418.29100000000005 g/mol | RDKit | |
| 417.0688036 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C=1N=CN2C=3C=CC=C(Br)C3C(=O)N4CCCC4C12 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWUDDYHYYNNIQI-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Bretazenil | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.43 Ų | RDKit |
| LogP | 3.8808000000000034 | RDKit |
| Molar Refractivity | 99.44400000000002 | RDKit |
