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6-(2-Bromophenyl)-8-Fluoro-4H-Imidazo[1,5-A][1,4]Benzodiazepine-3-Carboxamide
CAS: 151271-08-8 | C18H12BrFN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151271-08-8
Molecular Formula:
C18H12BrFN4O
Molecular Mass:
399.22 g/mol
Names and Synonyms:
6-(2-Bromophenyl)-8-Fluoro-4H-Imidazo[1,5-A][1,4]Benzodiazepine-3-Carboxamide
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide, 6-(2-bromophenyl)-8-fluoro-
6-(2-Bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
Imidazenil
Identifiers:
SMILES:
N=C(O)c1ncn2c1CN=C(c1ccccc1Br)c1cc(F)ccc1-2
InChI:
InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
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| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.22 g/mol | CAS Common Chemistry |
| 399.22300000000007 g/mol | RDKit | |
| 398.017851324 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1N=CN2C=3C=CC(F)=CC3C(=NCC12)C=4C=CC=CC4Br | CAS Common Chemistry |
| InChI | InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25) | CAS Common Chemistry |
| InChI Key | InChIKey=OCJHYHKWUWSHEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(2-Bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.25999999999999 Ų | RDKit |
| LogP | 4.008270000000002 | RDKit |
| Molar Refractivity | 96.46450000000002 | RDKit |
