[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H20FN7O3 — CID 72704000

IUPAC[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCOC2Cc2noc(-c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H20FN7O3/c1-14-3-6-18(30-25-7-8-26-30)16(11-14)22(31)29-9-2-10-32-20(29)12-19-27-21(33-28-19)17-5-4-15(23)13-24-17/h3-8,11,13,20H,2,9-10,12H2,1H3
InChIKeyHCUREBSNYDMSKO-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.59
Rot. Bonds5

About [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 72704000) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID72704000
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCOC2Cc2noc(-c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H20FN7O3/c1-14-3-6-18(30-25-7-8-26-30)16(11-14)22(31)29-9-2-10-32-20(29)12-19-27-21(33-28-19)17-5-4-15(23)13-24-17/h3-8,11,13,20H,2,9-10,12H2,1H3
InChIKeyHCUREBSNYDMSKO-UHFFFAOYSA-N
XLogP2.59
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 72704196
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 151352365
[(2S,5S)-2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020622
[5-ethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(hydroxymethyl)-1,3-oxazinan-3-yl]methanone
CID 146613968
[(2S,4S)-2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-4-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 72703160
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72699854
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020544
[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134686753
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 72704000) is [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCOC2Cc2noc(-c3ccc(F)cn3)n2)c1.
What is the InChIKey of [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HCUREBSNYDMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-14-3-6-18(30-25-7-8-26-30)16(11-14)22(31)29-9-2-10-32-20(29)12-19-27-21(33-28-19)17-5-4-15(23)13-24-17/h3-8,11,13,20H,2,9-10,12H2,1H3.
What are the key properties of [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 449.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 72704000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).