2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione

C20H23FN4O4 — CID 167513297

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione
SMILESCN1CCN(c2cc3c(cc2F)C(=O)N(CCC2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H23FN4O4/c1-23-6-8-24(9-7-23)16-11-14-13(10-15(16)21)19(28)25(20(14)29)5-4-12-2-3-17(26)22-18(12)27/h10-12H,2-9H2,1H3,(H,22,26,27)
InChIKeyJHJCHWXZPBHGQE-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.62
Rot. Bonds4

About 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione

2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 167513297) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID167513297
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione
SMILESCN1CCN(c2cc3c(cc2F)C(=O)N(CCC2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C20H23FN4O4/c1-23-6-8-24(9-7-23)16-11-14-13(10-15(16)21)19(28)25(20(14)29)5-4-12-2-3-17(26)22-18(12)27/h10-12H,2-9H2,1H3,(H,22,26,27)
InChIKeyJHJCHWXZPBHGQE-UHFFFAOYSA-N
XLogP0.62
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]isoindole-1,3-dione
CID 171158257
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]acetic acid
CID 171158239
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2-oxo-7-azaspiro[3.5]nonan-7-yl)isoindole-1,3-dione
CID 169258057
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471
3-[2-(2,6-dioxopiperidin-3-yl)ethyl]piperidine-2,6-dione
CID 54373582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione (CID 167513297) is 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione is CN1CCN(c2cc3c(cc2F)C(=O)N(CCC2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is JHJCHWXZPBHGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-23-6-8-24(9-7-23)16-11-14-13(10-15(16)21)19(28)25(20(14)29)5-4-12-2-3-17(26)22-18(12)27/h10-12H,2-9H2,1H3,(H,22,26,27).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione?
2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 402.43 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 167513297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).