4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one

C18H20FN3O3 — CID 123729097

IUPAC4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
SMILESO=C(CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O)N1CCCC1
InChIInChI=1S/C18H20FN3O3/c19-15-9-12(22-7-3-4-16(22)23)8-13-14(15)10-21(18(13)25)11-17(24)20-5-1-2-6-20/h8-9H,1-7,10-11H2
InChIKeyHFRDDJWFJOVBSK-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.53
Rot. Bonds3

About 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one

4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one (PubChem CID 123729097) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
PubChem CID123729097
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
SMILESO=C(CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O)N1CCCC1
InChIInChI=1S/C18H20FN3O3/c19-15-9-12(22-7-3-4-16(22)23)8-13-14(15)10-21(18(13)25)11-17(24)20-5-1-2-6-20/h8-9H,1-7,10-11H2
InChIKeyHFRDDJWFJOVBSK-UHFFFAOYSA-N
XLogP1.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one (CID 123729097) is 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one is O=C(CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O)N1CCCC1.
What is the InChIKey of 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?
The InChIKey is HFRDDJWFJOVBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-15-9-12(22-7-3-4-16(22)23)8-13-14(15)10-21(18(13)25)11-17(24)20-5-1-2-6-20/h8-9H,1-7,10-11H2.
What are the key properties of 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one?
4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one has a molecular weight of 345.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(2-oxopyrrolidin-1-yl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 123729097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).