2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

C21H25FN4O3 — CID 170171023

IUPAC2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3cc(N4CC5CCC(C4)N5)cc(F)c3C2=O)CN1
InChIInChI=1S/C21H25FN4O3/c22-17-6-16(25-9-13-1-2-14(10-25)24-13)5-12-8-26(21(29)20(12)17)15-3-4-18(23-7-15)19(28)11-27/h5-6,11,13-15,18,23-24H,1-4,7-10H2
InChIKeyGJUAKKOXSLLKOT-UHFFFAOYSA-N
MW400.45 g/mol
LogP0.61
Rot. Bonds4

About 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 170171023) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID170171023
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3cc(N4CC5CCC(C4)N5)cc(F)c3C2=O)CN1
InChIInChI=1S/C21H25FN4O3/c22-17-6-16(25-9-13-1-2-14(10-25)24-13)5-12-8-26(21(29)20(12)17)15-3-4-18(23-7-15)19(28)11-27/h5-6,11,13-15,18,23-24H,1-4,7-10H2
InChIKeyGJUAKKOXSLLKOT-UHFFFAOYSA-N
XLogP0.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (CID 170171023) is 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is O=CC(=O)C1CCC(N2Cc3cc(N4CC5CCC(C4)N5)cc(F)c3C2=O)CN1.
What is the InChIKey of 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is GJUAKKOXSLLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-17-6-16(25-9-13-1-2-14(10-25)24-13)5-12-8-26(21(29)20(12)17)15-3-4-18(23-7-15)19(28)11-27/h5-6,11,13-15,18,23-24H,1-4,7-10H2.
What are the key properties of 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 400.45 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170171023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).