2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H23F3N4O4 — CID 170157330

IUPAC2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCC1CNCC(C)N1c1c(F)c(F)c(F)c2c1C(C(=O)C=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H23F3N4O4/c1-9-5-25-6-10(2)28(9)20-15-11(16(22)17(23)18(20)24)7-27(19(15)13(30)8-29)12-3-4-14(31)26-21(12)32/h8-10,12,19,25H,3-7H2,1-2H3,(H,26,31,32)
InChIKeyLFQLGAQZJGKRDE-UHFFFAOYSA-N
MW452.43 g/mol
LogP0.72
Rot. Bonds4

About 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 170157330) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID170157330
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCC1CNCC(C)N1c1c(F)c(F)c(F)c2c1C(C(=O)C=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C21H23F3N4O4/c1-9-5-25-6-10(2)28(9)20-15-11(16(22)17(23)18(20)24)7-27(19(15)13(30)8-29)12-3-4-14(31)26-21(12)32/h8-10,12,19,25H,3-7H2,1-2H3,(H,26,31,32)
InChIKeyLFQLGAQZJGKRDE-UHFFFAOYSA-N
XLogP0.72
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170171679
2-[6-(3,5-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,7-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157721
2-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170156886
2-[6-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157170
2-[5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170156526
2-[7-(6-azabicyclo[3.1.1]heptan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170171427
2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170156860
2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-5-[4-(hydroxymethyl)piperidin-1-yl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170162082
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166410922
2-[6-[4-[[1-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 170157184
3-(7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 176695414
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,6-difluoroisoindol-2-yl]piperidine-2,6-dione
CID 175880196

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 170157330) is 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CC1CNCC(C)N1c1c(F)c(F)c(F)c2c1C(C(=O)C=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is LFQLGAQZJGKRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-9-5-25-6-10(2)28(9)20-15-11(16(22)17(23)18(20)24)7-27(19(15)13(30)8-29)12-3-4-14(31)26-21(12)32/h8-10,12,19,25H,3-7H2,1-2H3,(H,26,31,32).
What are the key properties of 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 452.43 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,6-dimethylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-4,5,6-trifluoro-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170157330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).