4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one

C27H26F2N6O2 — CID 59392746

IUPAC4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2c(F)cc(-c3cccc4ncc(-c5cnn(C6CCOCC6)c5)nc34)cc2F)CCN1
InChIInChI=1S/C27H26F2N6O2/c28-22-10-17(11-23(29)21(22)15-34-7-6-30-26(36)16-34)20-2-1-3-24-27(20)33-25(13-31-24)18-12-32-35(14-18)19-4-8-37-9-5-19/h1-3,10-14,19H,4-9,15-16H2,(H,30,36)
InChIKeyCHTJETYJVFKELN-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.72
Rot. Bonds5

About 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one

4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one (PubChem CID 59392746) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one
PubChem CID59392746
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2c(F)cc(-c3cccc4ncc(-c5cnn(C6CCOCC6)c5)nc34)cc2F)CCN1
InChIInChI=1S/C27H26F2N6O2/c28-22-10-17(11-23(29)21(22)15-34-7-6-30-26(36)16-34)20-2-1-3-24-27(20)33-25(13-31-24)18-12-32-35(14-18)19-4-8-37-9-5-19/h1-3,10-14,19H,4-9,15-16H2,(H,30,36)
InChIKeyCHTJETYJVFKELN-UHFFFAOYSA-N
XLogP3.72
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one (CID 59392746) is 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one is O=C1CN(Cc2c(F)cc(-c3cccc4ncc(-c5cnn(C6CCOCC6)c5)nc34)cc2F)CCN1.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one?
The InChIKey is CHTJETYJVFKELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c28-22-10-17(11-23(29)21(22)15-34-7-6-30-26(36)16-34)20-2-1-3-24-27(20)33-25(13-31-24)18-12-32-35(14-18)19-4-8-37-9-5-19/h1-3,10-14,19H,4-9,15-16H2,(H,30,36).
What are the key properties of 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one?
4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one has a molecular weight of 504.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-[1-(oxan-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 59392746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).