5-(2-fluorophenyl)-1-(13C,2H3)methyl-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 169066
• Molecular Formular: C16H12FN3O3
• Molecular Mass: 314.27583804
• Monoisotopic Mass: 314.08962432
• SMILES: c1cccc(c1C1=NCC(=O)N(c2c1cc(cc2)[N+](=O)[O-])[13CH3])F
• Canonical SMILES: [13CH3]N1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F
• InChI: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3/i1+1
• InChIKey: PPTYJKAXVCCBDU-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-1-(^1^3C,^2H₃)methyl-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-(2-fluorophenyl)-1-(^1^3C,^2H₃)methyl-7-nitro-3H-1,4-benzodiazepin-2-one
• Synonyms: 5-(2-Fluorophenyl)-1,3-dihydro-1-(methyl-13C,d3)-7-nitro-2H-1,4-benzodiazepin-2-one; 5-(o-Fluorophenyl)-1,3-dihydro-1-(methyl-13C,d3)-7-nitro-2H-1,4-benzodiazepin-2-one; 5-(2-Fluorophenyl)-1-(methyl13C,d3)-7-nitro-1,3-dihydrobenzo[e][1,4]diazepin-2-one; 7-Nitro-1-(methyl-13C,d3)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2(1H)-one; Flunidazepam-13C,d3; Flunipam-13C,d3; Fluridrazepam-13C,d3; Narcozep-13C,d3; Ro 5-4200-13C,d3; Rohypnol-13C,d3; Roipnol-13C,d3; Silece-13C,d3; Flunitrazepam-13C,d3

Database IDs

• PubChem SID: 162263198
• PubChem CID: 71316794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.55466
• LogD (pH = 7.4): 2.554727
• Log P: 2.554728
• Molar Refractivity: 82.5482 cm^3
• Polarizability: 30.055565 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F500702

Labelled Flunitrazepam (F500700). Flunitrazepam is used as an hypnotic. This is a controlled substance (depressant).

REFERENCES

• Sternbach, L.H., et al.: J. Med. Chem., 6, 261 (1963)
• Eidelberg, E., et al.: Neurology, 5, 223 (1963)
• Caplan, Y., et al.: J. Anal. Toxicol., 25, 396 (1963)
• Wood, M., et al.: Forensic Sci. Int., 150, 227 (1963)