6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

C18H21N3O2 — CID 10804995

IUPAC6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIInChI=1S/C18H21N3O2/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2
InChIKeyIVSGQJPRVWTHND-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.24
Rot. Bonds3

About 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 10804995) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID10804995
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIInChI=1S/C18H21N3O2/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2
InChIKeyIVSGQJPRVWTHND-UHFFFAOYSA-N
XLogP2.24
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-Pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one
CID 164623862
1-[4-(1-Benzofuran-5-yl)pyridin-2-yl]piperazine
CID 155920137
(2,5-Dimethylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 1245848
[5-(Tert-butyl)-2-methyl-3-furyl]{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}methanone
CID 2742899
6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 10710246
5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 10881914
7-[2-Methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]chromen-4-one
CID 44319946
1-(1-Benzofuran-3-yl)-2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 71601992
(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
CID 127051347
1-[4-[3-(4-Pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155519671
1-[4-[4-(4-Pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 155522957
1-[4-[3-(4-Pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155561504

Frequently Asked Questions

What is the IUPAC name of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 10804995) is 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21.
What is the InChIKey of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is IVSGQJPRVWTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 10804995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).