flumazenil   

GtoPdb Ligand ID: 4192

Synonyms: Anexate® | Ro15-1788
flumazenil is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Flumazenil reverses the effects of benzodiazepine sedatives.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 63.91
Molecular weight 303.1
XLogP 2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F
Isomeric SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F
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
InChI Key OFBIFZUFASYYRE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
IUPAC Name
ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
International Nonproprietary Names
INN number INN
5311 flumazenil
Synonyms
Anexate® | Ro15-1788
Database Links
CAS Registry No. 78755-81-4 (source: Scifinder)
ChEMBL Ligand CHEMBL407
DrugBank Ligand DB01205
DrugCentral Ligand 1195
GtoPdb PubChem SID 178101009
PubChem CID 3373
RCSB PDB Ligand FYP
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Wikipedia Flumazenil

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Tocris
Flumazenil
Cat. No. 1328