2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

C17H16FN3O5 — CID 155219303

IUPAC2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CC(C=O)C3)cc2C1=O
InChIInChI=1S/C17H16FN3O5/c18-12-4-10-11(5-14(12)20-6-9(7-20)8-23)17(26)21(16(10)25)13(15(19)24)2-1-3-22/h3-5,8-9,13H,1-2,6-7H2,(H2,19,24)
InChIKeyGJTOOBCNJDWDKH-UHFFFAOYSA-N
MW361.33 g/mol
LogP-0.11
Rot. Bonds7

About 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (PubChem CID 155219303) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
PubChem CID155219303
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC Name2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CC(C=O)C3)cc2C1=O
InChIInChI=1S/C17H16FN3O5/c18-12-4-10-11(5-14(12)20-6-9(7-20)8-23)17(26)21(16(10)25)13(15(19)24)2-1-3-22/h3-5,8-9,13H,1-2,6-7H2,(H2,19,24)
InChIKeyGJTOOBCNJDWDKH-UHFFFAOYSA-N
XLogP-0.11
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (CID 155219303) is 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is NC(=O)C(CCC=O)N1C(=O)c2cc(F)c(N3CC(C=O)C3)cc2C1=O.
What is the InChIKey of 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The InChIKey is GJTOOBCNJDWDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5/c18-12-4-10-11(5-14(12)20-6-9(7-20)8-23)17(26)21(16(10)25)13(15(19)24)2-1-3-22/h3-5,8-9,13H,1-2,6-7H2,(H2,19,24).
What are the key properties of 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide has a molecular weight of 361.33 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 155219303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).