CAS 59467-69-5

1 2D Structure

CAS 59467-69-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine

2.1.2 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/h2-8,13H,9-10H2,1H3

2.1.3 InChI Key

UUGUSEWJNOCDEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NCC2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F

2.2 Other Identifiers

2.2.1 UNII

WP58XDP3TT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 59467-69-5

2. 8-chloro-6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3h-benzo[f]imidazo[1,5-a][1,4]diazepine

3. Wp58xdp3tt

4. 8-chloro-3a,4-dihydro-6-(2-fluorophenyl)-1-methyl-3h-imidazo[1,5-a][1,4]benzo-diazepine

5. 3h-imidazo(1,5-a)(1,4)benzodiazepine, 8-chloro-6-(2-fluorophenyl)-3a,4-dihydro-1-methyl-

6. 8-chloro-6-(2-fluorophenyl)-3a,4-dihydro-1-methyl-3h-imidazo(1,5-a)(1,4)benzodiazepine

7. (3ars)-8-chloro-6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3h-imidazo[1,5-a][1,4]benzodiazepine

8. Reduced Midazolam

9. Unii-wp58xdp3tt

10. Midazolam Impurity I [ep]

11. Schembl2969718

12. Dtxsid60452329

13. Bcp24692

14. Akos015896554

15. Midazolam Impurity I [ep Impurity]

16. Db-072643

17. Ft-0726224

18. (z)-n-(1-(dimethylamino)prop-1-en-2-yl)acetamide

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅ClFN₃
Molecular Weight	327.8 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	327.0938533 g/mol
Monoisotopic Mass	327.0938533 g/mol
Topological Polar Surface Area	28 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	520
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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