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

C17H20FN3O3 — CID 97345444

IUPAC2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCc1nc([C@@H]2CCCCCN2C(=O)COc2ccccc2F)no1
InChIInChI=1S/C17H20FN3O3/c1-12-19-17(20-24-12)14-8-3-2-6-10-21(14)16(22)11-23-15-9-5-4-7-13(15)18/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyVQFJXXCVVHOLDN-AWEZNQCLSA-N
MW333.36 g/mol
LogP3.04
Rot. Bonds4

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

2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (PubChem CID 97345444) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
PubChem CID97345444
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCc1nc([C@@H]2CCCCCN2C(=O)COc2ccccc2F)no1
InChIInChI=1S/C17H20FN3O3/c1-12-19-17(20-24-12)14-8-3-2-6-10-21(14)16(22)11-23-15-9-5-4-7-13(15)18/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyVQFJXXCVVHOLDN-AWEZNQCLSA-N
XLogP3.04
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone with MolForge

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Related Compounds

(2R)-N-(2,6-difluorophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343554
2-(2-fluorophenoxy)-1-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110118435
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345540
2-(2-fluorophenyl)-1-[(2R)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345541
2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636221
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 99782210
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
2-(1H-indol-3-yl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 75475009
1-[2-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 110270143
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (CID 97345444) is 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is Cc1nc([C@@H]2CCCCCN2C(=O)COc2ccccc2F)no1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is VQFJXXCVVHOLDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-12-19-17(20-24-12)14-8-3-2-6-10-21(14)16(22)11-23-15-9-5-4-7-13(15)18/h4-5,7,9,14H,2-3,6,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 333.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 97345444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).