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

C23H21FN6O3 — CID 72704196

IUPAC[2-[[5-(4-fluorophenyl)-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)cc3)n2)c1
InChIInChI=1S/C23H21FN6O3/c1-15-3-8-19(30-25-9-10-26-30)18(13-15)23(31)29-11-2-12-32-21(29)14-20-27-22(33-28-20)16-4-6-17(24)7-5-16/h3-10,13,21H,2,11-12,14H2,1H3
InChIKeyXIBNNBMLUUIACY-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.20
Rot. Bonds5

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

[2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 72704196) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is [2-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID72704196
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name[2-[[5-(4-fluorophenyl)-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)cc3)n2)c1
InChIInChI=1S/C23H21FN6O3/c1-15-3-8-19(30-25-9-10-26-30)18(13-15)23(31)29-11-2-12-32-21(29)14-20-27-22(33-28-20)16-4-6-17(24)7-5-16/h3-10,13,21H,2,11-12,14H2,1H3
InChIKeyXIBNNBMLUUIACY-UHFFFAOYSA-N
XLogP3.20
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
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
[5-ethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(hydroxymethyl)-1,3-oxazinan-3-yl]methanone
CID 146613968
[2-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355176
[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
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 147207928
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 72704196) is [2-[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc3)n2)c1.
What is the InChIKey of [2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XIBNNBMLUUIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-15-3-8-19(30-25-9-10-26-30)18(13-15)23(31)29-11-2-12-32-21(29)14-20-27-22(33-28-20)16-4-6-17(24)7-5-16/h3-10,13,21H,2,11-12,14H2,1H3.
What are the key properties of [2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[[5-(4-fluorophenyl)-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 448.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-fluorophenyl)-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 72704196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).