3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one

C17H20N2O4 — CID 663332

IUPAC3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-2,4-5,14,16H,3,6-11H2
InChIKeyACUNJJKADMFOCP-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.18
Rot. Bonds2

About 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one

3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one (PubChem CID 663332) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one
PubChem CID663332
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-2,4-5,14,16H,3,6-11H2
InChIKeyACUNJJKADMFOCP-UHFFFAOYSA-N
XLogP1.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one (CID 663332) is 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one is O=C1OC(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is ACUNJJKADMFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-2,4-5,14,16H,3,6-11H2.
What are the key properties of 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one?
3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 316.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 663332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).