[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid

C28H24BFN2O6 — CID 155537022

IUPAC[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIInChI=1S/C28H24BFN2O6/c1-31-27(33)25-21-12-20(15-2-3-15)22(13-24(21)38-26(25)17-6-10-19(30)11-7-17)32-23(14-37-28(32)34)16-4-8-18(9-5-16)29(35)36/h4-13,15,23,35-36H,2-3,14H2,1H3,(H,31,33)
InChIKeyFXZJMTXNUVIEOM-UHFFFAOYSA-N
MW514.32 g/mol
LogP3.85
Rot. Bonds6

About [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid

[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid (PubChem CID 155537022) has the molecular formula C28H24BFN2O6 and a molecular weight of 514.32 g/mol. Its IUPAC name is [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid
PubChem CID155537022
Molecular FormulaC28H24BFN2O6
Molecular Weight514.32 g/mol
Exact Mass514.17
IUPAC Name[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIInChI=1S/C28H24BFN2O6/c1-31-27(33)25-21-12-20(15-2-3-15)22(13-24(21)38-26(25)17-6-10-19(30)11-7-17)32-23(14-37-28(32)34)16-4-8-18(9-5-16)29(35)36/h4-13,15,23,35-36H,2-3,14H2,1H3,(H,31,33)
InChIKeyFXZJMTXNUVIEOM-UHFFFAOYSA-N
XLogP3.85
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid (CID 155537022) is [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12.
What is the InChIKey of [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid?
The InChIKey is FXZJMTXNUVIEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BFN2O6/c1-31-27(33)25-21-12-20(15-2-3-15)22(13-24(21)38-26(25)17-6-10-19(30)11-7-17)32-23(14-37-28(32)34)16-4-8-18(9-5-16)29(35)36/h4-13,15,23,35-36H,2-3,14H2,1H3,(H,31,33).
What are the key properties of [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid?
[4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid has a molecular weight of 514.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 155537022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).