[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid

C14H10BFN2O5 — CID 153410469

IUPAC[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(OB(O)O)c(F)cn1
InChIInChI=1S/C14H10BFN2O5/c16-11-6-17-8(5-12(11)23-15(21)22)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,21-22H,7H2
InChIKeyBCOMUVKSLWYVGL-UHFFFAOYSA-N
MW316.05 g/mol
LogP0.37
Rot. Bonds4

About [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid

[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid (PubChem CID 153410469) has the molecular formula C14H10BFN2O5 and a molecular weight of 316.05 g/mol. Its IUPAC name is [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid
PubChem CID153410469
Molecular FormulaC14H10BFN2O5
Molecular Weight316.05 g/mol
Exact Mass316.07
IUPAC Name[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(OB(O)O)c(F)cn1
InChIInChI=1S/C14H10BFN2O5/c16-11-6-17-8(5-12(11)23-15(21)22)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,21-22H,7H2
InChIKeyBCOMUVKSLWYVGL-UHFFFAOYSA-N
XLogP0.37
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridazin-3-yl]methoxy]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 163894035
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
2-[(5-ethoxy-2-pyridinyl)methyl]isoindole-1,3-dione
CID 71859722
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
CID 144826339
2-[(2,3,5,6-tetrafluorophenyl)methyl]isoindole-1,3-dione
CID 126720986
3,3-difluoro-1-[(5-fluoro-4-methoxy-2-pyridinyl)methyl]-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361942
2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
CID 122456085
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 934440
2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione
CID 71859703
2-[(5-fluoro-2-propoxy-3-pyridinyl)methyl]isoindole-1,3-dione
CID 175364856

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid?
The IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid (CID 153410469) is [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid.
What is the SMILES notation for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid?
The canonical SMILES for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid is O=C1c2ccccc2C(=O)N1Cc1cc(OB(O)O)c(F)cn1.
What is the InChIKey of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid?
The InChIKey is BCOMUVKSLWYVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BFN2O5/c16-11-6-17-8(5-12(11)23-15(21)22)7-18-13(19)9-3-1-2-4-10(9)14(18)20/h1-6,21-22H,7H2.
What are the key properties of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid?
[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid has a molecular weight of 316.05 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid is sourced from PubChem (CID 153410469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).