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

C25H24FN3O3 — CID 26341547

IUPAC2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccoc4)CC3)c2C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C25H24FN3O3/c26-20-4-1-3-18(15-20)7-9-29-24(30)21-5-2-6-22(23(21)25(29)31)28-12-10-27(11-13-28)16-19-8-14-32-17-19/h1-6,8,14-15,17H,7,9-13,16H2
InChIKeyPOHWQCFWKIOLPU-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.58
Rot. Bonds6

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

2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 26341547) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID26341547
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccoc4)CC3)c2C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C25H24FN3O3/c26-20-4-1-3-18(15-20)7-9-29-24(30)21-5-2-6-22(23(21)25(29)31)28-12-10-27(11-13-28)16-19-8-14-32-17-19/h1-6,8,14-15,17H,7,9-13,16H2
InChIKeyPOHWQCFWKIOLPU-UHFFFAOYSA-N
XLogP3.58
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.58
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

2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26277146
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 67140224
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42272800
2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
CID 42379749
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 42247226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione (CID 26341547) is 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccoc4)CC3)c2C(=O)N1CCc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is POHWQCFWKIOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c26-20-4-1-3-18(15-20)7-9-29-24(30)21-5-2-6-22(23(21)25(29)31)28-12-10-27(11-13-28)16-19-8-14-32-17-19/h1-6,8,14-15,17H,7,9-13,16H2.
What are the key properties of 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione?
2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 433.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26341547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).