[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid

C17H16BFN2O4 — CID 144679662

IUPAC[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(B(O)O)cc12
InChIInChI=1S/C17H16BFN2O4/c1-20-13-8-14-11(7-12(13)18(23)24)15(17(22)21-2)16(25-14)9-3-5-10(19)6-4-9/h3-8,20,23-24H,1-2H3,(H,21,22)
InChIKeyKKZMMEQVOTXJFL-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.32
Rot. Bonds4

About [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid

[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid (PubChem CID 144679662) has the molecular formula C17H16BFN2O4 and a molecular weight of 342.14 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
PubChem CID144679662
Molecular FormulaC17H16BFN2O4
Molecular Weight342.14 g/mol
Exact Mass342.12
IUPAC Name[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(B(O)O)cc12
InChIInChI=1S/C17H16BFN2O4/c1-20-13-8-14-11(7-12(13)18(23)24)15(17(22)21-2)16(25-14)9-3-5-10(19)6-4-9/h3-8,20,23-24H,1-2H3,(H,21,22)
InChIKeyKKZMMEQVOTXJFL-UHFFFAOYSA-N
XLogP1.32
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
2-(4-fluorophenyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
CID 59275475
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
2-(4-fluorophenyl)-5-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-6-(methylamino)-1-benzofuran-3-carboxamide
CID 134405324
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid?
The IUPAC name of [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid (CID 144679662) is [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid.
What is the SMILES notation for [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid?
The canonical SMILES for [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NC)c(B(O)O)cc12.
What is the InChIKey of [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid?
The InChIKey is KKZMMEQVOTXJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BFN2O4/c1-20-13-8-14-11(7-12(13)18(23)24)15(17(22)21-2)16(25-14)9-3-5-10(19)6-4-9/h3-8,20,23-24H,1-2H3,(H,21,22).
What are the key properties of [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid?
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid has a molecular weight of 342.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid is sourced from PubChem (CID 144679662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).