3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

C19H22BFN2O5 — CID 169206397

IUPAC3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)OB(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)OC1(C)C
InChIInChI=1S/C19H22BFN2O5/c1-18(2)19(3,4)28-20(27-18)11-7-10-9-23(17(26)15(10)12(21)8-11)13-5-6-14(24)22-16(13)25/h7-8,13H,5-6,9H2,1-4H3,(H,22,24,25)
InChIKeyGTIHMUMSJPFAQU-UHFFFAOYSA-N
MW388.20 g/mol
LogP0.89
Rot. Bonds2

About 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206397) has the molecular formula C19H22BFN2O5 and a molecular weight of 388.20 g/mol. Its IUPAC name is 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169206397
Molecular FormulaC19H22BFN2O5
Molecular Weight388.20 g/mol
Exact Mass388.16
IUPAC Name3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(C)OB(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)OC1(C)C
InChIInChI=1S/C19H22BFN2O5/c1-18(2)19(3,4)28-20(27-18)11-7-10-9-23(17(26)15(10)12(21)8-11)13-5-6-14(24)22-16(13)25/h7-8,13H,5-6,9H2,1-4H3,(H,22,24,25)
InChIKeyGTIHMUMSJPFAQU-UHFFFAOYSA-N
XLogP0.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
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
(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171069824
3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841283
3-(4-fluoro-3-oxo-6-pyridin-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171545904
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015
3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920128
3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342393
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206397) is 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)OB(c2cc(F)c3c(c2)CN(C2CCC(=O)NC2=O)C3=O)OC1(C)C.
What is the InChIKey of 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GTIHMUMSJPFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O5/c1-18(2)19(3,4)28-20(27-18)11-7-10-9-23(17(26)15(10)12(21)8-11)13-5-6-14(24)22-16(13)25/h7-8,13H,5-6,9H2,1-4H3,(H,22,24,25).
What are the key properties of 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 388.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).