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Ypo0Ntk49O

Ypo0Ntk49O

Synopsis, Chemistry

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Also known as: 72471-80-8, Ypo0ntk49o, Acetic acid;(3s,4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine, Unii-ypo0ntk49o, Schembl4200728, Dtxsid70222772

Molecular Formula

C₂₁H₂₄FNO₅

Molecular Weight

389.4 g/mol

InChI Key

RQBJOWKBGCDPOS-RVXRQPKJSA-N

FDA UNII

YPO0NTK49O

A serotonin uptake inhibitor that is effective in the treatment of depression.

1 2D Structure

Ypo0Ntk49O

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

2.1.2 InChI

InChI=1S/C19H20FNO3.C2H4O2/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-2(3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,3,4)/t14-,17-;/m0./s1

2.1.3 InChI Key

RQBJOWKBGCDPOS-RVXRQPKJSA-N

2.1.4 Canonical SMILES

CC(=O)O.C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

2.1.5 Isomeric SMILES

CC(=O)O.C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

2.2 Other Identifiers

2.2.1 UNII

YPO0NTK49O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aropax

2. Brl 29060

3. Brl-29060

4. Brl29060

5. Fg 7051

6. Fg-7051

7. Fg7051

8. Paroxetine

9. Paroxetine Hydrochloride

10. Paroxetine Hydrochloride Anhydrous

11. Paroxetine Hydrochloride Hemihydrate

12. Paroxetine Hydrochloride, Hemihydrate

13. Paroxetine Maleate

14. Paroxetine, Cis-(+)-isomer

15. Paroxetine, Cis-(-)-isomer

16. Paroxetine, Trans-(+)-isomer

17. Paxil

18. Seroxat

2.3.2 Depositor-Supplied Synonyms

1. 72471-80-8

2. Ypo0ntk49o

3. Acetic Acid;(3s,4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

4. Unii-ypo0ntk49o

5. Schembl4200728

6. Dtxsid70222772

7. Paroxetine Acetate [who-dd]

8. Q27294647

9. Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3s-trans)-, Acetate

10. Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, Acetate (1:1), (3s,4r)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₄FNO₅
Molecular Weight	389.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	389.16385103 g/mol
Monoisotopic Mass	389.16385103 g/mol
Topological Polar Surface Area	77 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	433
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antidepressive Agents, Second-Generation

A structurally and mechanistically diverse group of drugs that are not tricyclics or monoamine oxidase inhibitors. The most clinically important appear to act selectively on serotonergic systems, especially by inhibiting serotonin reuptake. (See all compounds classified as Antidepressive Agents, Second-Generation.)

Cytochrome P-450 CYP2D6 Inhibitors

Drugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 CYP2D6. (See all compounds classified as Cytochrome P-450 CYP2D6 Inhibitors.)

Selective Serotonin Reuptake Inhibitors

Compounds that specifically inhibit the reuptake of serotonin in the brain. (See all compounds classified as Selective Serotonin Reuptake Inhibitors.)