1-{2-[bis(2H5)ethylamino]ethyl}-7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 169067
• Molecular Formular: C21H23ClFN3O
• Molecular Mass: 387.8782232
• Monoisotopic Mass: 387.15136827
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC
• InChI: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[bis(^2H₅)ethylamino]ethyl}-7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 1-{2-[bis(^2H₅)ethylamino]ethyl}-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-1-[2-(diethylamino-d10)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Hydrochloride; 7-Chloro-1-[(2-diethyl-d10)aminoethyl)]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Dihydrochloride; 7-Chloro-1-[2-(diethylamino-d10)ethyl]-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Dihydrochloride; Benozil-d10; Dalmadorm-d10; Dalmane-d10; Dalmate-d10; Dormodor-d10; Felson-d10; ID 480-d10; Insumin-d10; Lunipax-d10; NSC 78559-d10; Ro 5-6901-d10; Somlan-d10; Flurazepam-d10 Dihydrochloride

Database IDs

• PubChem SID: 162263199
• PubChem CID: 71316795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91958946
• LogD (pH = 7.4): 2.6227317
• Log P: 3.9510489
• Molar Refractivity: 107.5446 cm^3
• Polarizability: 40.716187 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F500802

Labelled Flurazepam (F500800). Flurazepam is used as an sedative, hypnotic. This is a controlled substance (depressant).

REFERENCES

• Sternbach, L.H., et al.: J. Med. Chem., 8, 815 (1965)
• Schwartz, et al.: J. Med. Chem., 11, 770, (1965)
• Armagnac, et al.: Therapie, 26, 439 (1965)
• Ganjali, M., et al.: Curr. Pharm. Anal., 5, 28 (1965)