2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide

C18H21FN2O4 — CID 155358154

IUPAC2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(C(C)(C)C)cc2C1=O
InChIInChI=1S/C18H21FN2O4/c1-18(2,3)12-8-10-11(9-13(12)19)17(25)21(16(10)24)14(6-5-7-22)15(23)20-4/h7-9,14H,5-6H2,1-4H3,(H,20,23)
InChIKeyHMPAFTJDQBIIGF-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.81
Rot. Bonds5

About 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide

2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide (PubChem CID 155358154) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
PubChem CID155358154
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(C(C)(C)C)cc2C1=O
InChIInChI=1S/C18H21FN2O4/c1-18(2,3)12-8-10-11(9-13(12)19)17(25)21(16(10)24)14(6-5-7-22)15(23)20-4/h7-9,14H,5-6H2,1-4H3,(H,20,23)
InChIKeyHMPAFTJDQBIIGF-UHFFFAOYSA-N
XLogP1.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide?
The IUPAC name of 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide (CID 155358154) is 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(C(C)(C)C)cc2C1=O.
What is the InChIKey of 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide?
The InChIKey is HMPAFTJDQBIIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-18(2,3)12-8-10-11(9-13(12)19)17(25)21(16(10)24)14(6-5-7-22)15(23)20-4/h7-9,14H,5-6H2,1-4H3,(H,20,23).
What are the key properties of 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide?
2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide has a molecular weight of 348.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 155358154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).