4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C24H26FN3O3 — CID 45214087

IUPAC4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1CC1CCCO1
InChIInChI=1S/C24H26FN3O3/c25-18-5-1-4-17(14-18)15-26-9-11-27(12-10-26)21-8-2-7-20-22(21)24(30)28(23(20)29)16-19-6-3-13-31-19/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2
InChIKeyJXEKIDWIUQEJSF-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.92
Rot. Bonds5

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

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 45214087) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID45214087
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1CC1CCCO1
InChIInChI=1S/C24H26FN3O3/c25-18-5-1-4-17(14-18)15-26-9-11-27(12-10-26)21-8-2-7-20-22(21)24(30)28(23(20)29)16-19-6-3-13-31-19/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2
InChIKeyJXEKIDWIUQEJSF-UHFFFAOYSA-N
XLogP2.92
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 26341547
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42436207
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 45214087) is 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4cccc(F)c4)CC3)c2C(=O)N1CC1CCCO1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is JXEKIDWIUQEJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-18-5-1-4-17(14-18)15-26-9-11-27(12-10-26)21-8-2-7-20-22(21)24(30)28(23(20)29)16-19-6-3-13-31-19/h1-2,4-5,7-8,14,19H,3,6,9-13,15-16H2.
What are the key properties of 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 423.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 45214087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).