7-chloro-5-(cyclohex-1-en-1-yl)-1-(13C,2H3)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 178311
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 289.76463484
• Monoisotopic Mass: 289.10629569
• SMILES: c1c(cc2c(c1)N(C(=O)CN=C2C1=CCCCC1)[13CH3])Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2[13CH3])C1=CCCCC1
• InChI: InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3/i1+1
• InChIKey: IQWYAQCHYZHJOS-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(cyclohex-1-en-1-yl)-1-(^1^3C,^2H₃)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(cyclohex-1-en-1-yl)-1-(^1^3C,^2H₃)methyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-5-(1-cyclohexen-1-yl)-1,3-dihydro-1-(methyl-13C,d3)-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-(cyclohexen-1-yl)-1,3-dihydro-1-(methyl-13C,d3)-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-cyclohexenyl-1-(methyl-13C,d3)-2-oxo-2,3-dihydro-(1H)-1,4-benzodiazepine; CB 4261-13C,d3; Musaril-13C,d3; Myolastan-13C,d3; Ro 06-6657-13C,d3; Tetrazepam-13C,d3

Database IDs

• PubChem SID: 164234221
• PubChem CID: 71752428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1358852
• LogD (pH = 7.4): 3.1382408
• Log P: 3.1382709
• Molar Refractivity: 81.7173 cm^3
• Polarizability: 30.8185 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T306802

Labelled Tetrazepam (T306800). Tetrazepam is a muscle relaxant (skeletal). This is a controlled substance (depressant).

REFERENCES

• Bun, H., et al.: Arzeinm.-Forsch., 37, 199 (1987)
• Keane, P.E., et al.: J. Pharmacol. Exp. Ther., 245, 692 (1987)