1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde

C17H16FN3O5 — CID 155219316

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C17H16FN3O5/c18-11-3-9-10(4-13(11)20-5-8(6-20)7-22)17(26)21(16(9)25)12-1-2-14(23)19-15(12)24/h3-4,7-8,12,17,26H,1-2,5-6H2,(H,19,23,24)
InChIKeyHLIFNGUNNFZDSH-UHFFFAOYSA-N
MW361.33 g/mol
LogP-0.29
Rot. Bonds3

About 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde

1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde (PubChem CID 155219316) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde
PubChem CID155219316
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C17H16FN3O5/c18-11-3-9-10(4-13(11)20-5-8(6-20)7-22)17(26)21(16(9)25)12-1-2-14(23)19-15(12)24/h3-4,7-8,12,17,26H,1-2,5-6H2,(H,19,23,24)
InChIKeyHLIFNGUNNFZDSH-UHFFFAOYSA-N
XLogP-0.29
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
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 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde (CID 155219316) is 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde is O=CC1CN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3O)C1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde?
The InChIKey is HLIFNGUNNFZDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5/c18-11-3-9-10(4-13(11)20-5-8(6-20)7-22)17(26)21(16(9)25)12-1-2-14(23)19-15(12)24/h3-4,7-8,12,17,26H,1-2,5-6H2,(H,19,23,24).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde?
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde has a molecular weight of 361.33 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde is sourced from PubChem (CID 155219316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).