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Also known as: Sarizotan [inn], 351862-32-3, 467lu0ucuw, Emd-77697, 1-[(2r)-3,4-dihydro-2h-chromen-2-yl]-n-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine, 1-(5-(4-fluorophenyl)pyridin-3-yl)-n-((2r)-3,4,4a,8a-tetrahydro-2h-chromen-2-ylmethyl)methanamine

Molecular Formula

C₂₂H₂₁FN₂O

Molecular Weight

348.4 g/mol

InChI Key

HKFMQJUJWSFOLY-OAQYLSRUSA-N

FDA UNII

467LU0UCUW

1 2D Structure

Sarizotan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

2.1.2 InChI

InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1

2.1.3 InChI Key

HKFMQJUJWSFOLY-OAQYLSRUSA-N

2.1.4 Canonical SMILES

C1CC2=CC=CC=C2OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F

2.1.5 Isomeric SMILES

C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F

2.2 Other Identifiers

2.2.1 UNII

467LU0UCUW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Emd128130

2. Sarizotan Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. Sarizotan [inn]

2. 351862-32-3

3. 467lu0ucuw

4. Emd-77697

5. 1-[(2r)-3,4-dihydro-2h-chromen-2-yl]-n-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine

6. 1-(5-(4-fluorophenyl)pyridin-3-yl)-n-((2r)-3,4,4a,8a-tetrahydro-2h-chromen-2-ylmethyl)methanamine

7. 3-pyridinemethanamine, 5-(4-fluorophenyl)-n-(((2r)-3,4,4a,8a-tetrahydro-2h-1-benzopyran-2-yl)methyl)-

8. Unii-467lu0ucuw

9. (-)-(r)-n-(3,4-dihydro-2h-1-benzofuran-2-ylmethyl)-n-[5-(4-fluorophenyl)-3-pyridylmethyl]amine

10. 195068-07-6

11. Sarizotan [mi]

12. Sarizotan [who-dd]

13. Schembl120080

14. Chembl220808

15. Zinc21067

16. Bdbm50027256

17. Db06454

18. Hy-100820

19. Cs-0020461

20. A1-26903

21. Q7424144

22. (r)-(+)-2-[5-(4-fluorphenyl)-3-pyridylmethylaminomethyl]-chromane

23. (r)-(-)-2-[5-(4-fluorophenyl)-3-pyridylmethylaminomethyl]chroman

24. (r)-1-(chroman-2-yl)-n-((5-(4-fluorophenyl)pyridin-3-yl)methyl)methanamine

25. 3-pyridinemethanamine, N-(((2r)-3,4-dihydro-2h-1-benzopyran-2-yl)methyl)-5-(4-fluorophenyl)-

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁FN₂O
Molecular Weight	348.4 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	348.16379146 g/mol
Monoisotopic Mass	348.16379146 g/mol
Topological Polar Surface Area	34.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1