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

C21H25F2N3O5 — CID 165138113

IUPAC3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H25F2N3O5/c1-30-21(31-2)11-5-7-25(8-6-11)18-14(22)9-12-13(17(18)23)10-26(20(12)29)15-3-4-16(27)24-19(15)28/h9,11,15,21H,3-8,10H2,1-2H3,(H,24,27,28)
InChIKeyFIFPAZCSOWUJKN-UHFFFAOYSA-N
MW437.44 g/mol
LogP1.56
Rot. Bonds5

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

3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165138113) has the molecular formula C21H25F2N3O5 and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165138113
Molecular FormulaC21H25F2N3O5
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H25F2N3O5/c1-30-21(31-2)11-5-7-25(8-6-11)18-14(22)9-12-13(17(18)23)10-26(20(12)29)15-3-4-16(27)24-19(15)28/h9,11,15,21H,3-8,10H2,1-2H3,(H,24,27,28)
InChIKeyFIFPAZCSOWUJKN-UHFFFAOYSA-N
XLogP1.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471
(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-[6-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137919
3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641747
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171069824
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
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
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
CID 166074332

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165138113) is 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC(OC)C1CCN(c2c(F)cc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FIFPAZCSOWUJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O5/c1-30-21(31-2)11-5-7-25(8-6-11)18-14(22)9-12-13(17(18)23)10-26(20(12)29)15-3-4-16(27)24-19(15)28/h9,11,15,21H,3-8,10H2,1-2H3,(H,24,27,28).
What are the key properties of 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 437.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165138113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).