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162254285 molecular structure
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7-amino-5-(2-fluorophenyl)-1-(13C,2H3)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 160150
Molecular Formular: C16H14FN3O
Molecular Mass: 284.29291804
Monoisotopic Mass: 284.11544514
SMILES and InChIs

SMILES:
c1cccc(c1C1=NCC(=O)N(c2c1cc(cc2)N)[13CH3])F
Canonical SMILES:
Nc1ccc2c(c1)C(=NCC(=O)N2[13CH3])c1ccccc1F
InChI:
InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3/i1+1
InChIKey:
LTCDLGUFORGHGY-OUBTZVSYSA-N

Cite this record

CBID:160150 http://www.chembase.cn/molecule-160150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-5-(2-fluorophenyl)-1-(13C,2H3)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
7-amino-5-(2-fluorophenyl)-1-(13C,2H3)methyl-3H-1,4-benzodiazepin-2-one
Synonyms
7-Amino-5-(2-fluorophenyl)-1,3-dihydro-1-(methyl-13C,d3)-2H-1,4-benzodiazepin-2-one
7-Amino-1,3-dihydro-5-(2-fluorophenyl)-1-(methyl-13C,d3)-2H-1,4-benzodiazpin-2-one
Ro 20-1815-13C,d3
7-Amino Flunitrazepam-13C,d3
PubChem SID
162254285
PubChem CID
71313255

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A609582 external link Add to cart
PubChem 71313255 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71313255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7829788  LogD (pH = 7.4) 1.785782 
Log P 1.7858179  Molar Refractivity 79.9239 cm3
Polarizability 29.262486 Å3 Polar Surface Area 58.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609582 external link
A labelled metabolite of Flunitrazepam (F500700).

REFERENCES

REFERENCES

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  • • Asai, H., et al.: J. Pharmacol. Exp. Ther., 277, 1004 (1996)
  • • Kilicarslan, T., et al.: Drug Metab. Dispos., 29, 460 (1996)
  • • Tanaka, E., et al.: J. Toxicol. Clin. Toxicol., 40, 69 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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