1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C21H18FNO3S — CID 11653851

IUPAC1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H18FNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2
InChIKeyPGBVVTQCCZJNNQ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.75
Rot. Bonds3

About 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11653851) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11653851
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C21H18FNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2
InChIKeyPGBVVTQCCZJNNQ-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11653851) is 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4ccc(F)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is PGBVVTQCCZJNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c22-14-5-7-15(8-6-14)27-21(9-10-21)19(25)23-12-11-20(13-23)17-4-2-1-3-16(17)18(24)26-20/h1-8H,9-13H2.
What are the key properties of 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 383.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11653851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).