ChemFOnt: Showing chemical card for Flumazenil acid (CFc000227050)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:48 UTC

Chemfont ID

CFc000227050

Molecule Identification

Common Name

Flumazenil acid

Definition

12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylic acid belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom. Based on a literature review very few articles have been published on 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-Fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0,]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate	Generator
Desethylflumazenyl	MeSH

Chemical Formula

C₁₃H₁₀FN₃O₃

Average Molecular Weight

275.239

Monoisotopic Molecular Weight

275.070619357

IUPAC Name

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-carboxylic acid

Traditional Name

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-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1CC2=C(N=CN2C2=C(C=C(F)C=C2)C1=O)C(O)=O

InChI Identifier

InChI=1S/C13H10FN3O3/c1-16-5-10-11(13(19)20)15-6-17(10)9-3-2-7(14)4-8(9)12(16)18/h2-4,6H,5H2,1H3,(H,19,20)

InChI Key

SFVXVWJBSJCRJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. Imidazo[1,5-a][1,4]benzodiazepines are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

Imidazo[1,5-a][1,4]benzodiazepines

Alternative Parents

Substituents

Imidazo[1,5-a][1,4]benzodiazepine
Para-diazepine
Imidazole-4-carbonyl group
Aryl fluoride
Aryl halide
Benzenoid
N-substituted imidazole
Azole
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Imidazole
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.85 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-0.33	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	5.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.41 m³·mol⁻¹	ChemAxon
Polarizability	25.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247514

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Flumazenil acid (CFc000227050)

MOL for CFc000227050 (Flumazenil acid)

3D MOL for CFc000227050 (Flumazenil acid)

3D SDF for CFc000227050 (Flumazenil acid)

3D-SDF for CFc000227050 (Flumazenil acid)

PDB for CFc000227050 (Flumazenil acid)

3D PDB for CFc000227050 (Flumazenil acid)

SMILES for CFc000227050 (Flumazenil acid)

INCHI for CFc000227050 (Flumazenil acid)

Structure for CFc000227050 (Flumazenil acid)

3D Structure for CFc000227050 (Flumazenil acid)