Bromazepam

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

What is the Bromazepam?

The molecule Bromazepam presents a molecular formula of C14H10BrN3O and its IUPAC name is 7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one.

Bromazepam is a molecule of the benzodiazepine class. Benzodiazepines are central nervous system (CNS) depressants, which are drugs that slow down the nervous system. Bromazepam is used to treat anxiety and insomnia. It works by binding to GABA receptors in the brain and increases the effects of the neurotransmitter GABA. This results in a calming effect. Bromazepam is a short-acting benzodiazepine and has a half-life of 6-20 hours..

3D structure

Cartesian coordinates

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

2D drawing

 

Bromazepam VMIYHDSEFNYJSL-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Bromazepam

 

Molecule descriptors

 
IUPAC name7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
InChI codeInChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
InChI KeyVMIYHDSEFNYJSL-UHFFFAOYSA-N
SMILESO=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1

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.

  • (E)-7-bromo-5-(pyridin-2-yl)-1H-benzo[e][1,4]diazepin-2(3H)-one
  • 1,3-Dihydro-7-bromo-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one
  • 1812-30-2
  • 2H-1, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-
  • 2H-1, 7-bromo-1,3-dihydro-5-(2-pyridyl)-
  • 2H-1,4-BENZODIAZEPIN-2-ONE, 7-BROMO-1,3-DIHYDRO-5-(2-PYRIDYL)-
  • 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-bromo-5-(2-pyridyl)-
  • 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridinyl)-
  • 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzdiazepin-2-one
  • 7-Bromo-1,3-dihydro-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one
  • 7-Bromo-1,4-benzodiazepin-2-one
  • 7-Bromo-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one #
  • 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiaxepin-2(1H)-one
  • 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiazepin-2(1H)-one
  • 7-Bromo-5-[2-pyridyl]-3H-1,4-benzodiaxepin-2[1H]-one
  • 7-bromo-5-(pyridin-2-yl)-1H-benzo[e][1,4]diazepin-2(3H)-one
  • 7-bromo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
  • 7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
  • 812B302
  • BRN 0618645
  • Bromazepam
  • Bromazepam (JP17/USAN/INN)
  • Bromazepam 0.1 mg/ml in Methanol
  • Bromazepam 1.0 mg/ml in Methanol
  • Bromazepam civ
  • Bromazepamum
  • Calmepam
  • Compedium
  • Compendium
  • Creosedin
  • D01245
  • DB01558
  • DEA No. 2748
  • Durazanil
  • LA Xvii
  • Lectopam
  • Lekotam
  • Lexatin
  • Lexaurin
  • Lexilium
  • Lexomil
  • Lexotan
  • Lexotanil
  • MLS003899212
  • NSC 140669
  • NSC-140669
  • NSC140669
  • Normoc
  • Q422435
  • RO-5-3350
  • Ro 4-9253
  • Ro 5-3350
  • Ro 53350
  • SMR000058724
  • Ultramidol
  • WLN: T67 GMV JN IHJ CE K- BT6NJ
  • X015L14V0O
  • bromazepam

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1051
  • UNII-X015L14V0O
  • DTXSID40171081
  • CHEMBL277062
  • CHEBI:31302
  • EINECS 217-322-4
  • SCHEMBL43933

Physico-Chemical properties

IUPAC name7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular formulaC14H10BrN3O
Molecular weight316.153
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity83.53
LogP2.2
Topological polar surface area54.4

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.