1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C26H23FN2O4 — CID 58589413

IUPAC1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(-c2ccc(F)cn2)cc1)C(=O)N1CCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C26H23FN2O4/c1-25(2,32-19-10-7-17(8-11-19)22-12-9-18(27)15-28-22)24(31)29-14-13-26(16-29)21-6-4-3-5-20(21)23(30)33-26/h3-12,15H,13-14,16H2,1-2H3
InChIKeyICLXSDZXPRBHMT-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.34
Rot. Bonds4

About 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 58589413) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID58589413
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(-c2ccc(F)cn2)cc1)C(=O)N1CCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C26H23FN2O4/c1-25(2,32-19-10-7-17(8-11-19)22-12-9-18(27)15-28-22)24(31)29-14-13-26(16-29)21-6-4-3-5-20(21)23(30)33-26/h3-12,15H,13-14,16H2,1-2H3
InChIKeyICLXSDZXPRBHMT-UHFFFAOYSA-N
XLogP4.34
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 58589413) is 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(Oc1ccc(-c2ccc(F)cn2)cc1)C(=O)N1CCC2(C1)OC(=O)c1ccccc12.
What is the InChIKey of 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is ICLXSDZXPRBHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-25(2,32-19-10-7-17(8-11-19)22-12-9-18(27)15-28-22)24(31)29-14-13-26(16-29)21-6-4-3-5-20(21)23(30)33-26/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 446.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 58589413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).