3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H27FN4O3 — CID 171847110

IUPAC3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CN(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCC1
InChIInChI=1S/C22H27FN4O3/c1-13-11-25(9-10-26(13)14-3-2-4-14)17-6-5-15-16(20(17)23)12-27(22(15)30)18-7-8-19(28)24-21(18)29/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,24,28,29)
InChIKeyYBLCYWBZZPYKET-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.65
Rot. Bonds3

About 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171847110) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171847110
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1CN(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCC1
InChIInChI=1S/C22H27FN4O3/c1-13-11-25(9-10-26(13)14-3-2-4-14)17-6-5-15-16(20(17)23)12-27(22(15)30)18-7-8-19(28)24-21(18)29/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,24,28,29)
InChIKeyYBLCYWBZZPYKET-UHFFFAOYSA-N
XLogP1.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.65
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-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
(3S)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841571
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137576
3-[3-oxo-7-(3-piperidin-1-ylazetidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174065870
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
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
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[7-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206578
3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;oxan-3-amine
CID 169190637
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
3-[5,7-difluoro-6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;ethane
CID 171786471

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171847110) is 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CN(c2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)CCN1C1CCC1.
What is the InChIKey of 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YBLCYWBZZPYKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-13-11-25(9-10-26(13)14-3-2-4-14)17-6-5-15-16(20(17)23)12-27(22(15)30)18-7-8-19(28)24-21(18)29/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,24,28,29).
What are the key properties of 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 414.48 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171847110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).