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3900-31-0 molecular structure
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7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 1351
Molecular Formular: C16H12ClFN2O
Molecular Mass: 302.7306832
Monoisotopic Mass: 302.06221891
SMILES and InChIs

SMILES:
Clc1cc2c(N(C(=O)CN=C2c2c(F)cccc2)C)cc1
Canonical SMILES:
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F
InChI:
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
InChIKey:
ROYOYTLGDLIGBX-UHFFFAOYSA-N

Cite this record

CBID:1351 http://www.chembase.cn/molecule-1351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
fludiazepam
Brand Name
Erispan
Synonyms
Fludiazepamum [inn-latin]
Fludiazepam
CAS Number
3900-31-0
PubChem SID
160964811
46507563
PubChem CID
3369
CHEBI ID
31618
ATC CODE
N05BA17
CHEMBL
13291
Chemspider ID
3252
DrugBank ID
DB01567
KEGG ID
D01354
Unique Ingredient Identifier
7F64A2K16Z
Wikipedia Title
Fludiazepam

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 3.2186823  LogD (pH = 7.4) 3.2187872 
Log P 3.2187884  Molar Refractivity 80.0283 cm3
Polarizability 30.008255 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.83  LOG S -4.32 
Solubility (Water) 1.44e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Bioassay(PubChem)
Hydrophobicity(logP)
2.75 [HANSCH,C ET AL. (1995)] expand Show data source
Admin Routes
Oral expand Show data source
Excretion
Renal expand Show data source
Metabolism
Hepatic expand Show data source
Legal Status
Schedule IV(US) expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB01567 external link
Item Information
Drug Groups illicit; approved
Description Fludiazepam is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a scheduled drug in the U.S., but is approved for use in Japan.
Indication Used for the short-term treatment of anxiety disorders.
Pharmacology Fludiazepam is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Fludiazepam accumulates primarily in the cortex and thalamus.
Toxicity Symptoms of overdose include drowsiness, weakness, nausea, dizziness, abdominal pain, cerebral oedema and renal tubular necrosis, hyperglycaemia and hypoglycaemia, liver damage, encephalopathy, coma and death.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
References
Ishiwata K, Yanai K, Ido T, Miura-Kanno Y, Kawashima K: Synthesis and biodistribution of [11C]fludiazepam for imaging benzodiazepine receptors. Int J Rad Appl Instrum B. 1988;15(4):365-71. [Pubmed]
Nakatsuka I, Shimizu H, Asami Y, Katoh T, Hirose A, Yoshitake A: Benzodiazepines and their metabolites: relationship between binding affinity to the benzodiazepine receptor and pharmacological activity. Life Sci. 1985 Jan 14;36(2):113-9. [Pubmed]
External Links
Wikipedia

REFERENCES

REFERENCES

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  • • Ishiwata K, Yanai K, Ido T, Miura-Kanno Y, Kawashima K: Synthesis and biodistribution of [11C]fludiazepam for imaging benzodiazepine receptors. Int J Rad Appl Instrum B. 1988;15(4):365-71. Pubmed
  • • Nakatsuka I, Shimizu H, Asami Y, Katoh T, Hirose A, Yoshitake A: Benzodiazepines and their metabolites: relationship between binding affinity to the benzodiazepine receptor and pharmacological activity. Life Sci. 1985 Jan 14;36(2):113-9. Pubmed
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