3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane

C20H26F2N4O3 — CID 171786471

IUPAC3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
SMILESCC.CN1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C18H20F2N4O3.C2H6/c1-22-4-6-23(7-5-22)16-12(19)8-10-11(15(16)20)9-24(18(10)27)13-2-3-14(25)21-17(13)26;1-2/h8,13H,2-7,9H2,1H3,(H,21,25,26);1-2H3
InChIKeyUDIIIANRBUSWDF-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.50
Rot. Bonds2

About 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane

3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane (PubChem CID 171786471) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane.

Molecular Properties

Compound Name3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
PubChem CID171786471
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
SMILESCC.CN1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C18H20F2N4O3.C2H6/c1-22-4-6-23(7-5-22)16-12(19)8-10-11(15(16)20)9-24(18(10)27)13-2-3-14(25)21-17(13)26;1-2/h8,13H,2-7,9H2,1H3,(H,21,25,26);1-2H3
InChIKeyUDIIIANRBUSWDF-UHFFFAOYSA-N
XLogP1.50
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
(3R)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841558
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633
3-[6-(1-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841556
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane?
The IUPAC name of 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane (CID 171786471) is 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane.
What is the SMILES notation for 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane?
The canonical SMILES for 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane is CC.CN1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane?
The InChIKey is UDIIIANRBUSWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3.C2H6/c1-22-4-6-23(7-5-22)16-12(19)8-10-11(15(16)20)9-24(18(10)27)13-2-3-14(25)21-17(13)26;1-2/h8,13H,2-7,9H2,1H3,(H,21,25,26);1-2H3.
What are the key properties of 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane?
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane has a molecular weight of 408.45 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 171786471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).