1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 165530
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: c1cccc(c1C1=NCC(=O)N(c2c1cc(cc2)N=C=S)CCN(CC)CC)F
• Canonical SMILES: S=C=Nc1ccc2c(c1)C(=NCC(=O)N2CCN(CC)CC)c1ccccc1F
• InChI: InChI=1S/C22H23FN4OS/c1-3-26(4-2)11-12-27-20-10-9-16(25-15-29)13-18(20)22(24-14-21(27)28)17-7-5-6-8-19(17)23/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: QAQOJNPVGSMFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-7-isothiocyanato-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Isothiocyanato-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Dechloro-7-isothiocyanato Flurazepam

Database IDs

• PubChem SID: 162259663
• PubChem CID: 71315250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3436143
• LogD (pH = 7.4): 3.0494711
• Log P: 4.3688293
• Molar Refractivity: 119.8027 cm^3
• Polarizability: 44.53721 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D226550

A thiocyanate derivative (impurity) of Flurazepam.Controlled substance.

REFERENCES

• Ochs, H.R., et al.: Pharmacology, 36, 166 (1988)
• Capello, S., et al.: Drug Metab. Dispos., 18, 190 (1988)