[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid

C18H17BFN3O5 — CID 68751355

IUPAC[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(B(O)O)cn1
InChIInChI=1S/C18H17BFN3O5/c1-3-27-18(24)23(15-7-5-4-6-13(15)20)16-11(2)22-28-17(16)14-9-8-12(10-21-14)19(25)26/h4-10,25-26H,3H2,1-2H3
InChIKeyXHEYSDBRIRRNJR-UHFFFAOYSA-N
MW385.16 g/mol
LogP2.16
Rot. Bonds5

About [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid

[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid (PubChem CID 68751355) has the molecular formula C18H17BFN3O5 and a molecular weight of 385.16 g/mol. Its IUPAC name is [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid
PubChem CID68751355
Molecular FormulaC18H17BFN3O5
Molecular Weight385.16 g/mol
Exact Mass385.12
IUPAC Name[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(B(O)O)cn1
InChIInChI=1S/C18H17BFN3O5/c1-3-27-18(24)23(15-7-5-4-6-13(15)20)16-11(2)22-28-17(16)14-9-8-12(10-21-14)19(25)26/h4-10,25-26H,3H2,1-2H3
InChIKeyXHEYSDBRIRRNJR-UHFFFAOYSA-N
XLogP2.16
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid (CID 68751355) is [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid is CCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(B(O)O)cn1.
What is the InChIKey of [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid?
The InChIKey is XHEYSDBRIRRNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN3O5/c1-3-27-18(24)23(15-7-5-4-6-13(15)20)16-11(2)22-28-17(16)14-9-8-12(10-21-14)19(25)26/h4-10,25-26H,3H2,1-2H3.
What are the key properties of [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid?
[6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid has a molecular weight of 385.16 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 68751355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).