2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione

C21H26FN5O4 — CID 175662509

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione
SMILESCN(CCCN1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26FN5O4/c1-25(7-2-8-26-9-5-23-6-10-26)17-12-14-13(11-15(17)22)20(30)27(21(14)31)16-3-4-18(28)24-19(16)29/h11-12,16,23H,2-10H2,1H3,(H,24,28,29)
InChIKeyLOJBLOICJIWHFK-UHFFFAOYSA-N
MW431.47 g/mol
LogP-0.04
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione (PubChem CID 175662509) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione
PubChem CID175662509
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione
SMILESCN(CCCN1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26FN5O4/c1-25(7-2-8-26-9-5-23-6-10-26)17-12-14-13(11-15(17)22)20(30)27(21(14)31)16-3-4-18(28)24-19(16)29/h11-12,16,23H,2-10H2,1H3,(H,24,28,29)
InChIKeyLOJBLOICJIWHFK-UHFFFAOYSA-N
XLogP-0.04
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione with MolForge

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Related Compounds

5-[5-aminopentyl(methyl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171158312
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
CID 171705568
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-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 163294539
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-piperazin-1-ylethyl)piperidin-4-yl]isoindole-1,3-dione
CID 175835892
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(2S)-2-methylpiperazin-1-yl]isoindole-1,3-dione
CID 171158274
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperidin-4-ylisoindole-1,3-dione
CID 170313071
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-(methylamino)isoindole-1,3-dione
CID 167088360
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
tert-butyl-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]propyl]carbamic acid
CID 174174411
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-piperazin-1-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167724738

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione (CID 175662509) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione is CN(CCCN1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione?
The InChIKey is LOJBLOICJIWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-25(7-2-8-26-9-5-23-6-10-26)17-12-14-13(11-15(17)22)20(30)27(21(14)31)16-3-4-18(28)24-19(16)29/h11-12,16,23H,2-10H2,1H3,(H,24,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione is sourced from PubChem (CID 175662509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).