2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

C20H22F2N4O3 — CID 170156362

IUPAC2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(cc(F)c(N4CC5CC(C4)N5)c3F)C2=O)CN1
InChIInChI=1S/C20H22F2N4O3/c21-15-4-13-14(18(22)19(15)25-6-10-3-11(7-25)24-10)8-26(20(13)29)12-1-2-16(23-5-12)17(28)9-27/h4,9-12,16,23-24H,1-3,5-8H2
InChIKeyAQRLWMMGHNTGOD-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.36
Rot. Bonds4

About 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 170156362) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID170156362
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(cc(F)c(N4CC5CC(C4)N5)c3F)C2=O)CN1
InChIInChI=1S/C20H22F2N4O3/c21-15-4-13-14(18(22)19(15)25-6-10-3-11(7-25)24-10)8-26(20(13)29)12-1-2-16(23-5-12)17(28)9-27/h4,9-12,16,23-24H,1-3,5-8H2
InChIKeyAQRLWMMGHNTGOD-UHFFFAOYSA-N
XLogP0.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.36
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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (CID 170156362) is 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is O=CC(=O)C1CCC(N2Cc3c(cc(F)c(N4CC5CC(C4)N5)c3F)C2=O)CN1.
What is the InChIKey of 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is AQRLWMMGHNTGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c21-15-4-13-14(18(22)19(15)25-6-10-3-11(7-25)24-10)8-26(20(13)29)12-1-2-16(23-5-12)17(28)9-27/h4,9-12,16,23-24H,1-3,5-8H2.
What are the key properties of 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 404.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 170156362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).