2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone

C18H22FN3O3 — CID 97345540

IUPAC2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
SMILESCOCc1nc([C@@H]2CCCCCN2C(=O)Cc2ccccc2F)no1
InChIInChI=1S/C18H22FN3O3/c1-24-12-16-20-18(21-25-16)15-9-3-2-6-10-22(15)17(23)11-13-7-4-5-8-14(13)19/h4-5,7-8,15H,2-3,6,9-12H2,1H3/t15-/m0/s1
InChIKeyZHLIMKMYBMCWCN-HNNXBMFYSA-N
MW347.39 g/mol
LogP3.04
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone

2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone (PubChem CID 97345540) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
PubChem CID97345540
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
SMILESCOCc1nc([C@@H]2CCCCCN2C(=O)Cc2ccccc2F)no1
InChIInChI=1S/C18H22FN3O3/c1-24-12-16-20-18(21-25-16)15-9-3-2-6-10-22(15)17(23)11-13-7-4-5-8-14(13)19/h4-5,7-8,15H,2-3,6,9-12H2,1H3/t15-/m0/s1
InChIKeyZHLIMKMYBMCWCN-HNNXBMFYSA-N
XLogP3.04
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-1-[(2R)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345541
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930
2-hydroxy-1-[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 110269475
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 75475086
2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 97345444
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 92893660
3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 97344881
2-(1H-indol-3-yl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 75475009
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
2-(2-fluorophenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893784
[2-[5-(2-methoxyethoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91920672

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone (CID 97345540) is 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone is COCc1nc([C@@H]2CCCCCN2C(=O)Cc2ccccc2F)no1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
The InChIKey is ZHLIMKMYBMCWCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-24-12-16-20-18(21-25-16)15-9-3-2-6-10-22(15)17(23)11-13-7-4-5-8-14(13)19/h4-5,7-8,15H,2-3,6,9-12H2,1H3/t15-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone?
2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone has a molecular weight of 347.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 97345540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).