2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one

C22H26FN3O2 — CID 14476392

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2ccccc2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-28-22-20-6-3-2-5-19(20)21(27)26(22)12-4-11-24-13-15-25(16-14-24)18-9-7-17(23)8-10-18/h2-3,5-10,22H,4,11-16H2,1H3
InChIKeyCXGSIYXYJKGORE-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.14
Rot. Bonds6

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one (PubChem CID 14476392) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one
PubChem CID14476392
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2ccccc2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-28-22-20-6-3-2-5-19(20)21(27)26(22)12-4-11-24-13-15-25(16-14-24)18-9-7-17(23)8-10-18/h2-3,5-10,22H,4,11-16H2,1H3
InChIKeyCXGSIYXYJKGORE-UHFFFAOYSA-N
XLogP3.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-3-hydroxy-2-phenyl-1H-isoindol-1-one
CID 86670
3-Hydroxy-2-(2-methylphenyl)isoindolin-1-one
CID 20854937
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
Ethyl 3-[3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamido]benzoate
CID 16022496
(2S)-N-(3-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydroisobenzofuran-1-yl)pyrrolidine-2-carboxamide
CID 16398559
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-2-methyl-2,3-dihydro-isoindol-1-one
CID 44283889
2-(2-(4-(4-Methoxyphenyl)piperazin-1-yl)ethyl)isoindoline-1,3-dione
CID 4795172
methyl 3-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]benzoate
CID 699555
N-{1-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-4-methoxymethyl-piperidin-4-yl}-N-phenyl-propionamide
CID 44380786
2-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 14295613
2-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]isoindoline-1,3-dione
CID 16099052

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one (CID 14476392) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one is COC1c2ccccc2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one?
The InChIKey is CXGSIYXYJKGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-28-22-20-6-3-2-5-19(20)21(27)26(22)12-4-11-24-13-15-25(16-14-24)18-9-7-17(23)8-10-18/h2-3,5-10,22H,4,11-16H2,1H3.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one has a molecular weight of 383.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 14476392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).