2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C22H22FN3O3 — CID 110290620

IUPAC2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)9-10-24-11-13-25(14-12-24)20(27)15-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2
InChIKeyNXKWVSXRSYBBAW-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.81
Rot. Bonds5

About 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 110290620) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID110290620
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)9-10-24-11-13-25(14-12-24)20(27)15-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2
InChIKeyNXKWVSXRSYBBAW-UHFFFAOYSA-N
XLogP1.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 37404080
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
2-[2-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110601867
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110629304
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
2-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 90508830

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 110290620) is 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is NXKWVSXRSYBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)9-10-24-11-13-25(14-12-24)20(27)15-26-21(28)18-3-1-2-4-19(18)22(26)29/h1-8H,9-15H2.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 395.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 110290620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).