Halazepam

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Halazepam are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Halazepam?

The molecule Halazepam presents a molecular formula of C17H12ClF3N2O and its IUPAC name is 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.

Halazepam is a molecule of the benzodiazepine class. Halazepam (marketed under the brand names Paxipam, Pronaxen and others) is a benzodiazepine derivative. It has anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties..

3D structure

Cartesian coordinates

Geometry of Halazepam in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Halazepam WYCLKVQLVUQKNZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Halazepam

 

Molecule descriptors

 
IUPAC name7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
InChI codeInChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
InChI KeyWYCLKVQLVUQKNZ-UHFFFAOYSA-N
SMILESO=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 23092-17-3
  • 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-
  • 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-1-(2,2,2-trifluoroethyl)-
  • 320YC168LF
  • 7-Chloro-1,3-dihydro-5-phenyl-1-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepin-2-one
  • 7-Chloro-5-phenyl-1-(2,2,2-trifluorethyl)-1H-1,4-benzodiazepin-2(3H)-on
  • 7-Chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
  • 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
  • 7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
  • Alapryl
  • BDBM50408018
  • BRN 0898553
  • D00338
  • DB00801
  • DEA No. 2762
  • GTPL7195
  • Halazepam
  • Halazepam (USAN/INN)
  • Halazepam civ
  • Halazepamum
  • Halezepam
  • Pacinone
  • Paxipam
  • Q5641126
  • Sch 12041
  • Sch-12041
  • Schering 12041

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC537811
  • UNII-320YC168LF
  • DTXSID5023118
  • CHEMBL970
  • CHEBI:5603
  • EINECS 245-425-4
  • SCHEMBL78995

Physico-Chemical properties

IUPAC name7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
Molecular formulaC17H12ClF3N2O
Molecular weight352.738
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity92.95
LogP3.6
Topological polar surface area32.7

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.