12-chloro-9-(2-fluorophenyl)-3-(2H3)methyl(5,7,7-2H3)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

• ChemBase ID: 167843
• Molecular Formular: C18H15ClFN3
• Molecular Mass: 327.7832032
• Monoisotopic Mass: 327.0938534
• SMILES: c1(c(cccc1)F)C1NCc2n(c3c1cc(cc3)Cl)c(nc2)C
• Canonical SMILES: Clc1ccc2c(c1)C(NCc1n2c(C)nc1)c1ccccc1F
• InChI: InChI=1S/C18H15ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9,18,22H,10H2,1H3
• InChIKey: HMQYFIKOHHSETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7,7-^2H₃)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaene
• IUPAC Traditional name: 12-chloro-9-(2-fluorophenyl)-3-(^2H₃)methyl(5,7,7-^2H₃)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaene
• Synonyms: 8-Chloro-6-(2-fluorophenyl)-5,6-dihydro-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-d6; 5,6-Dihydro Midazolam-d6

Database IDs

• PubChem SID: 162261976
• PubChem CID: 71316256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3876694
• LogD (pH = 7.4): 2.9229138
• Log P: 3.0681
• Molar Refractivity: 99.4312 cm^3
• Polarizability: 34.828983 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D453382

Labelled Midazolam (M343000) analog useful as anticonvulsant, muscle relaxant.

REFERENCES

• Ramig, K., et al.: Tetrahedron Lett., 33, 6279 (1992)