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Molecule
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
Identifiers
CAS Registry Number
151271-08-8
SMILES
N=C(O)c1ncn2c1CN=C(c1ccccc1Br)c1cc(F)ccc1-2
InChI Key
OCJHYHKWUWSHEN-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-(2-Bromophenyl)-8-Fluoro-4H-Imidazo[1,5-A][1,4]Benzodiazepine-3-Carboxamide Synonym
- 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide, 6-(2-bromophenyl)-8-fluoro- Synonym
- 6-(2-Bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide Synonym
- Imidazenil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.22 g/mol | CAS Common Chemistry |
| 399.22300000000007 g/mol | RDKit | |
| 399.223 g/mol | RDKit | |
| 400.231 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.25999999999999 Ų | RDKit |
| 74.26 Ų | RDKit | |
| 68.95 Ų | chempirical lib | |
| LogP | 4.008270000000002 | RDKit |
| 4.0083 | RDKit | |
| Molar Refractivity | 96.46450000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| Exact Mass | 398.017851324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 399.22 g/mol. Edit any field — others recompute live.
