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

C20H22FN5O2 — CID 75475127

IUPAC1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCCCC2c2noc(-c3ccc(F)cc3)n2)cn1
InChIInChI=1S/C20H22FN5O2/c1-25-13-14(12-22-25)11-18(27)26-10-4-2-3-5-17(26)19-23-20(28-24-19)15-6-8-16(21)9-7-15/h6-9,12-13,17H,2-5,10-11H2,1H3
InChIKeyUXMCQVRAQFVZKP-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.30
Rot. Bonds4

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

1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 75475127) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID75475127
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCCCC2c2noc(-c3ccc(F)cc3)n2)cn1
InChIInChI=1S/C20H22FN5O2/c1-25-13-14(12-22-25)11-18(27)26-10-4-2-3-5-17(26)19-23-20(28-24-19)15-6-8-16(21)9-7-15/h6-9,12-13,17H,2-5,10-11H2,1H3
InChIKeyUXMCQVRAQFVZKP-UHFFFAOYSA-N
XLogP3.30
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 120552919
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-imidazo[1,5-a]pyridin-6-ylmethanone
CID 166188792
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]propan-1-one
CID 166325129
(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 75475289
N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127784082
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 51587969
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346113
N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (CID 75475127) is 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)N2CCCCCC2c2noc(-c3ccc(F)cc3)n2)cn1.
What is the InChIKey of 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is UXMCQVRAQFVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-25-13-14(12-22-25)11-18(27)26-10-4-2-3-5-17(26)19-23-20(28-24-19)15-6-8-16(21)9-7-15/h6-9,12-13,17H,2-5,10-11H2,1H3.
What are the key properties of 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 383.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 75475127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).