1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

2.1.2 InChI

InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1

2.1.3 InChI Key

XZISSTDXPBUCJA-DYESRHJHSA-N

2.1.4 Canonical SMILES

C1CC(=O)NC2=C(C=CC(=C21)OCC3(CCN(CC3O)C4=C(C=C(C=C4F)Cl)F)O)F

2.1.5 Isomeric SMILES

C1CC(=O)NC2=C(C=CC(=C21)OC[C@@]3(CCN(C[C@H]3O)C4=C(C=C(C=C4F)Cl)F)O)F

2.2 Other Identifiers

2.2.1 UNII

1PQN78P4S3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Unii-1pqn78p4s3

2. Opc-167832

3. 1883747-71-4

4. 1pqn78p4s3

5. 5-[[(3r,4r)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1h-quinolin-2-one

6. Quabodepistat

7. Quabodepistat [inn]

8. Schembl17543112

9. Hy-134940

10. Cs-0167322

11. 2(1h)-quinolinone, 5-(((3r,4r)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxy-4-piperidinyl)methoxy)-8-fluoro-3,4-dihydro-

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀ClF₃N₂O₄
Molecular Weight	456.8 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	456.1063693 g/mol
Monoisotopic Mass	456.1063693 g/mol
Topological Polar Surface Area	82 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	652
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

OPC-167832

OPC-167832

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