2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide

C17H20FN3O4 — CID 123444442

IUPAC2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O
InChIInChI=1S/C17H20FN3O4/c1-25-6-4-19-15(22)10-20-9-13-12(17(20)24)7-11(8-14(13)18)21-5-2-3-16(21)23/h7-8H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyUSHGZKLNOBPCMF-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.67
Rot. Bonds6

About 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide

2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 123444442) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID123444442
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O
InChIInChI=1S/C17H20FN3O4/c1-25-6-4-19-15(22)10-20-9-13-12(17(20)24)7-11(8-14(13)18)21-5-2-3-16(21)23/h7-8H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyUSHGZKLNOBPCMF-UHFFFAOYSA-N
XLogP0.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide (CID 123444442) is 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1Cc2c(F)cc(N3CCCC3=O)cc2C1=O.
What is the InChIKey of 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is USHGZKLNOBPCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-25-6-4-19-15(22)10-20-9-13-12(17(20)24)7-11(8-14(13)18)21-5-2-3-16(21)23/h7-8H,2-6,9-10H2,1H3,(H,19,22).
What are the key properties of 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide?
2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 349.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 123444442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).