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Molecule
Flumazenil
CAS: 78755-81-4 · C15H14FN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78755-81-4
- Molecular Formula
- C15H14FN3O3
- Molecular Mass
- 303.29 g/mol
Identifiers
CAS Registry Number
78755-81-4
SMILES
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChI Key
OFBIFZUFASYYRE-UHFFFAOYSA-N
InChI
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
Names and Synonyms
- Flumazenil Common Name
- 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester Synonym
- Ro 15-1788 Synonym
- Flumazenil Synonym
- Anexate Synonym
- Flumazepil Synonym
- Ro 151788 Synonym
- Romazicon Synonym
- Flumenazil Synonym
- Ro 41-8157 Synonym
- Ro 1722 Synonym
- Mazicon Synonym
- Lanexat Synonym
- Ro 15-1788/000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.29 g/mol | CAS Common Chemistry |
| 303.293 g/mol | RDKit | |
| 304.301 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1N=CN2C3=CC=C(F)C=C3C(=O)N(C)CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-203 °C | CAS Common Chemistry |
| Name | Flumazenil | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.43 Ų | RDKit |
| 70.74 Ų | chempirical lib | |
| LogP | 1.7736999999999998 | RDKit |
| 1.7737 | RDKit | |
| Molar Refractivity | 75.27600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 303.101919528 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 303.29 g/mol. Edit any field — others recompute live.
