3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one

C17H17N3O2 — CID 662516

IUPAC3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2
InChIKeyVCJUVGSUENNNOS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.07
Rot. Bonds2

About 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one

3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one (PubChem CID 662516) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one
PubChem CID662516
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(c3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2
InChIKeyVCJUVGSUENNNOS-UHFFFAOYSA-N
XLogP2.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}benzyl 2,2,2-trifluoroethyl ether
CID 1091772
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 9887225
2-(3-Oxo-1,3-dihydroisobenzofuran-5-ylamino)-6-(3-acetamidophenyl)pyrazine
CID 11717449
5-methyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 24999724
2-(2-((2-(dimethylamino)ethyl)(methyl)amino)pyridin-3-yl)-5-methyl-4H-benzo[d][1,3]oxazin-4-one
CID 25000364
5-ethyl-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44517752
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one (CID 662516) is 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one is O=C1OC(N2CCN(c3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The InChIKey is VCJUVGSUENNNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2.
What are the key properties of 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one?
3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 295.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperazin-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 662516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).