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Molecule
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
Identifiers
CAS Registry Number
84379-13-5
SMILES
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
InChI Key
LWUDDYHYYNNIQI-ZDUSSCGKSA-N
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
Names and Synonyms
- Bretazenil Common Name
- 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)- Synonym
- 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)- Synonym
- Ro 16-6028 Synonym
- Bretazenil Synonym
- Ro 16-6028/000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.29 g/mol | CAS Common Chemistry |
| 418.29100000000005 g/mol | RDKit | |
| 418.291 g/mol | RDKit | |
| 419.299 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.43 Ų | RDKit |
| 70.74 Ų | chempirical lib | |
| LogP | 3.8808000000000034 | RDKit |
| 3.8808 | RDKit | |
| Molar Refractivity | 99.44400000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| Exact Mass | 417.0688036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 418.29 g/mol. Edit any field — others recompute live.
