6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one

C20H21FN2O3 — CID 25130831

IUPAC6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIInChI=1S/C20H21FN2O3/c21-16-3-1-15(2-4-16)20(25)23-8-6-22(7-9-23)13-14-11-18(24)17-5-10-26-19(17)12-14/h1-5,10,14H,6-9,11-13H2
InChIKeyGQRXUEXACDINRE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.62
Rot. Bonds3

About 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one

6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 25130831) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID25130831
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIInChI=1S/C20H21FN2O3/c21-16-3-1-15(2-4-16)20(25)23-8-6-22(7-9-23)13-14-11-18(24)17-5-10-26-19(17)12-14/h1-5,10,14H,6-9,11-13H2
InChIKeyGQRXUEXACDINRE-UHFFFAOYSA-N
XLogP2.62
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 25130831) is 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21.
What is the InChIKey of 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is GQRXUEXACDINRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-16-3-1-15(2-4-16)20(25)23-8-6-22(7-9-23)13-14-11-18(24)17-5-10-26-19(17)12-14/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 356.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 25130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).