LSQOUBKWMBDIPL-UHFFFAOYSA-N

1 2D Structure

LSQOUBKWMBDIPL-UHFFFAOYSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

2.1.2 InChI

InChI=1S/C16H15ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,11,21H,8-9,19H2

2.1.3 InChI Key

LSQOUBKWMBDIPL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN

2.2 Other Identifiers

2.2.1 UNII

S9JC45ZV43

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 59467-64-0

2. 1216629-00-3

3. Midazolam Amino Compound

4. [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine

5. S9jc45zv43

6. 1h-1,4-benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-

7. 2-aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1h-1,4-benzodiazepine

8. ((2rs)-7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl)methanamine

9. [(2rs)-7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine

10. Midazolam Impurity E [ep]

11. Unii-s9jc45zv43

12. Schembl3053148

13. Dtxsid50974868

14. Akos015889491

15. Midazolam Impurity E [ep Impurity]

16. Ft-0661903

17. 467c640

18. 1-[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine

19. 2-aminomethyl-7 -chloro-2,3-dihydro-5-(2-fluorophenyl)-1h-1,4-benzodiazepine

20. 2-aminomethyl-7-chloro-2,3-dihydro- 5-(2-fluorophenyl)-1h-1,4-benzodiazepine

21. 2-aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1h-1,4-bezodiazepine

22. 5-(2-fluorophenyl)-7-chloro-2,3-dihydro-1h-1,4-benzodiazepine-2-methanamine

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅ClFN₃
Molecular Weight	303.76 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	303.0938533 g/mol
Monoisotopic Mass	303.0938533 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	390
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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