5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one

C19H22BFN2O3 — CID 171111404

IUPAC5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(=O)n(Cc3ccccn3)c2)OC1(C)C
InChIInChI=1S/C19H22BFN2O3/c1-18(2)19(3,4)26-20(25-18)16(21)11-14-8-9-17(24)23(12-14)13-15-7-5-6-10-22-15/h5-12H,13H2,1-4H3
InChIKeyZTIAIKDGDNPYHH-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.23
Rot. Bonds4

About 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one (PubChem CID 171111404) has the molecular formula C19H22BFN2O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one
PubChem CID171111404
Molecular FormulaC19H22BFN2O3
Molecular Weight356.21 g/mol
Exact Mass356.17
IUPAC Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(=O)n(Cc3ccccn3)c2)OC1(C)C
InChIInChI=1S/C19H22BFN2O3/c1-18(2)19(3,4)26-20(25-18)16(21)11-14-8-9-17(24)23(12-14)13-15-7-5-6-10-22-15/h5-12H,13H2,1-4H3
InChIKeyZTIAIKDGDNPYHH-UHFFFAOYSA-N
XLogP3.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
CID 171111393
2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 171111402
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
N-methyl-6-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 70972246
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
1-(3-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
CID 171111808
2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 175058454
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyridine
CID 171110952

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one?
The IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one (CID 171111404) is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one is CC1(C)OB(C(F)=Cc2ccc(=O)n(Cc3ccccn3)c2)OC1(C)C.
What is the InChIKey of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one?
The InChIKey is ZTIAIKDGDNPYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O3/c1-18(2)19(3,4)26-20(25-18)16(21)11-14-8-9-17(24)23(12-14)13-15-7-5-6-10-22-15/h5-12H,13H2,1-4H3.
What are the key properties of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one?
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one has a molecular weight of 356.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 171111404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).