2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride

C18H20ClFN4O4 — CID 171705556

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
SMILESC[C@H]1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1.Cl
InChIInChI=1S/C18H19FN4O4.ClH/c1-9-8-22(5-4-20-9)14-7-11-10(6-12(14)19)17(26)23(18(11)27)13-2-3-15(24)21-16(13)25;/h6-7,9,13,20H,2-5,8H2,1H3,(H,21,24,25);1H/t9-,13?;/m0./s1
InChIKeyKHRUUOUUJXUUQX-LEMICQRHSA-N
MW410.83 g/mol
LogP0.45
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride (PubChem CID 171705556) has the molecular formula C18H20ClFN4O4 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
PubChem CID171705556
Molecular FormulaC18H20ClFN4O4
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
SMILESC[C@H]1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1.Cl
InChIInChI=1S/C18H19FN4O4.ClH/c1-9-8-22(5-4-20-9)14-7-11-10(6-12(14)19)17(26)23(18(11)27)13-2-3-15(24)21-16(13)25;/h6-7,9,13,20H,2-5,8H2,1H3,(H,21,24,25);1H/t9-,13?;/m0./s1
InChIKeyKHRUUOUUJXUUQX-LEMICQRHSA-N
XLogP0.45
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 50.45
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-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
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-[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]pyrrolidin-3-yl]acetic acid
CID 171158239
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-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(2S)-2-methylpiperazin-1-yl]isoindole-1,3-dione
CID 171158274
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175
5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155219589

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride (CID 171705556) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride is C[C@H]1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1.Cl.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride?
The InChIKey is KHRUUOUUJXUUQX-LEMICQRHSA-N. The full InChI is InChI=1S/C18H19FN4O4.ClH/c1-9-8-22(5-4-20-9)14-7-11-10(6-12(14)19)17(26)23(18(11)27)13-2-3-15(24)21-16(13)25;/h6-7,9,13,20H,2-5,8H2,1H3,(H,21,24,25);1H/t9-,13?;/m0./s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride has a molecular weight of 410.83 g/mol, XLogP of 0.45, 2 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-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 171705556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).