BI 1467335

Synopsis, Chemistry

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Also known as: Pxs-4728a, 1478364-68-9, Pxs 4728a, Bi-1467335 hcl, 6w2049sjph, 1478364-68-9 (hcl)

Molecular Formula

C₁₅H₂₂ClFN₂O₂

Molecular Weight

316.80 g/mol

InChI Key

AEMZEDNMNLIDSL-YGCVIUNWSA-N

FDA UNII

6W2049SJPH

1 2D Structure

BI 1467335

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride

2.1.2 InChI

InChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+;

2.1.3 InChI Key

AEMZEDNMNLIDSL-YGCVIUNWSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC(=O)C1=CC=C(C=C1)OCC(=CF)CN.Cl

2.1.5 Isomeric SMILES

CC(C)(C)NC(=O)C1=CC=C(C=C1)OC/C(=C/F)/CN.Cl

2.2 Other Identifiers

2.2.1 UNII

6W2049SJPH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pxs-4728a

2.3.2 Depositor-Supplied Synonyms

1. Pxs-4728a

2. 1478364-68-9

3. Pxs 4728a

4. Bi-1467335 Hcl

5. 6w2049sjph

6. 1478364-68-9 (hcl)

7. (e)-4-((2-(aminomethyl)-3-fluoroallyl)oxy)-n-(tert-butyl)benzamide Hydrochloride

8. 4-[(e)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-n-tert-butylbenzamide;hydrochloride

9. Unii-6w2049sjph

10. Pxs 4728 Hcl

11. Bi-1467335 Hydrochloride

12. Chembl3897599

13. Schembl16766775

14. Ex-a4639

15. Ac-31510

16. Hy-112726

17. Bi 1467335

18. Bi-1467335

19. Cs-0062985

20. Q27265609

21. (e)-4-((2-(aminomethyl)-3-fluoroallyl)oxy)-n-(tert-butyl)benzamidehydrochloride

22. (e)-4-(2-(aminomethyl)-3-fluoroallyloxy)-n-tert-butylbenzamide Hydrochloride

2.4 Create Date

2013-11-18

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂ClFN₂O₂
Molecular Weight	316.80 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	316.1353838 g/mol
Monoisotopic Mass	316.1353838 g/mol
Topological Polar Surface Area	64.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	342
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2