2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride

C20H24ClFN4O4 — CID 171705568

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
SMILESCN(CC1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H23FN4O4.ClH/c1-24(10-11-4-6-22-7-5-11)16-9-13-12(8-14(16)21)19(28)25(20(13)29)15-2-3-17(26)23-18(15)27;/h8-9,11,15,22H,2-7,10H2,1H3,(H,23,26,27);1H
InChIKeyBRUXPQXPQODUCZ-UHFFFAOYSA-N
MW438.89 g/mol
LogP1.08
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride (PubChem CID 171705568) has the molecular formula C20H24ClFN4O4 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
PubChem CID171705568
Molecular FormulaC20H24ClFN4O4
Molecular Weight438.89 g/mol
Exact Mass438.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
SMILESCN(CC1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H23FN4O4.ClH/c1-24(10-11-4-6-22-7-5-11)16-9-13-12(8-14(16)21)19(28)25(20(13)29)15-2-3-17(26)23-18(15)27;/h8-9,11,15,22H,2-7,10H2,1H3,(H,23,26,27);1H
InChIKeyBRUXPQXPQODUCZ-UHFFFAOYSA-N
XLogP1.08
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
CID 171705598
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(3-piperazin-1-ylpropyl)amino]isoindole-1,3-dione
CID 175662509
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-piperidin-4-ylisoindole-1,3-dione
CID 170313071
2-(2,6-dioxopiperidin-3-yl)-4-[methyl(pyrrolidin-3-ylmethyl)amino]isoindole-1,3-dione
CID 171158422
2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
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-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
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-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride (CID 171705568) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride is CN(CC1CCNCC1)c1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The InChIKey is BRUXPQXPQODUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4.ClH/c1-24(10-11-4-6-22-7-5-11)16-9-13-12(8-14(16)21)19(28)25(20(13)29)15-2-3-17(26)23-18(15)27;/h8-9,11,15,22H,2-7,10H2,1H3,(H,23,26,27);1H.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride has a molecular weight of 438.89 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 171705568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).