Paroxetine

C19H20FNO3 — CID 43815

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILESC1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
InChIInChI=1S/C19H20FNO3/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/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyAHOUBRCZNHFOSL-YOEHRIQHSA-N
MW329.40 g/mol
LogP3.50
Rot. Bonds4

About Paroxetine

Paroxetine (PubChem CID 43815) has the molecular formula C19H20FNO3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound NameParoxetine
PubChem CID43815
Molecular FormulaC19H20FNO3
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILESC1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
InChIInChI=1S/C19H20FNO3/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/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
InChIKeyAHOUBRCZNHFOSL-YOEHRIQHSA-N
XLogP3.50
TPSA39.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity402

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Paroxetine Hydrochloride
CID 62878
3-(1,3-Benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 4691
Paroxetine Mesylate
CID 9845306
Paroxetine Hydrochloride Hemihydrate
CID 5282487
N-Methylparoxetine
CID 10947895
Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S,4R)-, (2Z)-2-butenedioate (1:1)
CID 6435921
[3H]paroxetine
CID 53316721
Paroxetine, cis-(+)-
CID 934162
Brl 36610
CID 163876
Phenol, 5-((4-(4-fluorophenyl)-3-piperidinyl)methoxy)-2-methoxy-, (3S-trans)-
CID 46781621
Br-paroxetine
CID 145994859
Paroxetine, cis-(-)-
CID 934161

Frequently Asked Questions

What is the IUPAC name of Paroxetine?
The IUPAC name of Paroxetine (CID 43815) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for Paroxetine?
The canonical SMILES for Paroxetine is C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.
What is the InChIKey of Paroxetine?
The InChIKey is AHOUBRCZNHFOSL-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H20FNO3/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/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1.
What are the key properties of Paroxetine?
Paroxetine has a molecular weight of 329.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Paroxetine is sourced from PubChem (CID 43815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).