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Chemistry

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Also known as: Mrt-2359, Mrt2359, 2803881-11-8, Gtpl12629, Ex-a7775, Nsc847603

Molecular Formula

C₂₂H₁₇F₄N₃O₆

Molecular Weight

495.4 g/mol

InChI Key

HNTGMIGBGVFOBT-UHFFFAOYSA-N

1 2D Structure

MRT-2359

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate

2.1.2 InChI

InChI=1S/C22H17F4N3O6/c23-15-4-3-13(35-22(24,25)26)8-16(15)27-21(33)34-10-11-1-2-12-9-29(20(32)14(12)7-11)17-5-6-18(30)28-19(17)31/h1-4,7-8,17H,5-6,9-10H2,(H,27,33)(H,28,30,31)

2.1.3 InChI Key

HNTGMIGBGVFOBT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=C(C=C3)COC(=O)NC4=C(C=CC(=C4)OC(F)(F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mrt-2359

2. Mrt2359

3. 2803881-11-8

4. Gtpl12629

5. Ex-a7775

6. Nsc847603

7. Nsc-847603

8. Hy-153356

9. Cs-0694259

10. T-13-00

11. Z8167331771

12. [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1h-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate

2.3 Create Date

2022-08-15

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇F₄N₃O₆
Molecular Weight	495.4 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	114
Heavy Atom Count	35
Formal Charge	0
Complexity	856
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