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

C21H20FN3O3 — CID 2302169

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O3/c22-15-5-7-16(8-6-15)23-11-13-24(14-12-23)19(26)9-10-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8H,9-14H2
InChIKeyAVKBPBMODKSFGO-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.16
Rot. Bonds4

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

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 2302169) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID2302169
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O3/c22-15-5-7-16(8-6-15)23-11-13-24(14-12-23)19(26)9-10-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8H,9-14H2
InChIKeyAVKBPBMODKSFGO-UHFFFAOYSA-N
XLogP2.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.16
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-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 37404080
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 2302169) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is AVKBPBMODKSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-15-5-7-16(8-6-15)23-11-13-24(14-12-23)19(26)9-10-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8H,9-14H2.
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 381.41 g/mol, XLogP of 2.16, 4 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]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 2302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).