CAS 1220910-89-3

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Also known as: 1220910-89-3, N-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]carbamic acid phenylmethyl ester, Torezolid impurity 22, Carbamic acid, n-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]-, phenylmethyl ester, Benzyl n-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate, Benzyl (3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl) phenyl)carbamate

Molecular Formula

C₂₁H₁₇FN₆O₂

Molecular Weight

404.4 g/mol

InChI Key

GIBJIBYBOVNDET-UHFFFAOYSA-N

1 2D Structure

CAS 1220910-89-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate

2.1.2 InChI

InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)

2.1.3 InChI Key

GIBJIBYBOVNDET-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)NC(=O)OCC4=CC=CC=C4)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1220910-89-3

2. N-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]carbamic Acid Phenylmethyl Ester

3. Torezolid Impurity 22

4. Carbamic Acid, N-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]-, Phenylmethyl Ester

5. Benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate

6. Benzyl (3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl) Phenyl)carbamate

7. Tedizolid Impurity 19

8. Amy30678

9. Bcp10124

10. Cs-m1461

11. Mfcd22418002

12. Zinc95938176

13. Akos025402004

14. Ac-28022

15. As-74726

16. Db-124512

17. A891220

18. Benzyl (3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl)phenyl)carbamate

19. Benzyl N-{3-fluoro-4-[6-(2-methyl-2h-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}carbamate

20. Benzyl(3-fluoro-4-(6-(2-methyl-2h-tetrazol-5-yl)pyridin-3-yl)phenyl)carbamate

21. N-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]-, Phenylmethyl Ester

22. Carbamic Acid,n-[3-fluoro-4-[6-(2-methyl-2h-tetrazol-5-yl)-3-pyridinyl]phenyl]-,phenylmethyl Ester

2.3 Create Date

2014-03-07

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₇FN₆O₂
Molecular Weight	404.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	404.13970197 g/mol
Monoisotopic Mass	404.13970197 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	564
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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