2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione

C22H28FN3O4 — CID 167513345

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
SMILESCC(C)CCC(C)(C)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28FN3O4/c1-12(2)7-8-22(3,4)11-24-16-10-14-13(9-15(16)23)20(29)26(21(14)30)17-5-6-18(27)25-19(17)28/h9-10,12,17,24H,5-8,11H2,1-4H3,(H,25,27,28)
InChIKeySCKOXTGPZSLMSY-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.10
Rot. Bonds7

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione (PubChem CID 167513345) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
PubChem CID167513345
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione
SMILESCC(C)CCC(C)(C)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28FN3O4/c1-12(2)7-8-22(3,4)11-24-16-10-14-13(9-15(16)23)20(29)26(21(14)30)17-5-6-18(27)25-19(17)28/h9-10,12,17,24H,5-8,11H2,1-4H3,(H,25,27,28)
InChIKeySCKOXTGPZSLMSY-UHFFFAOYSA-N
XLogP3.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[[2-methyl-2-(3-methylbutoxy)propyl]amino]isoindole-1,3-dione
CID 167513364
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]propanoic acid
CID 171158327
2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 175333500
butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]acetate
CID 166545974
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylcyclohexane-1-carboxamide
CID 167088586
4-[[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]methyl]-N-ethylbenzamide
CID 167088474
3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]amino]cyclobutane-1-carbaldehyde
CID 155331711
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione (CID 167513345) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione is CC(C)CCC(C)(C)CNc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione?
The InChIKey is SCKOXTGPZSLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-12(2)7-8-22(3,4)11-24-16-10-14-13(9-15(16)23)20(29)26(21(14)30)17-5-6-18(27)25-19(17)28/h9-10,12,17,24H,5-8,11H2,1-4H3,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione has a molecular weight of 417.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2,2,5-trimethylhexylamino)isoindole-1,3-dione is sourced from PubChem (CID 167513345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).