[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone

C17H21N3O3 — CID 75475073

IUPAC[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
SMILESCOCc1nc(C2CCCCCN2C(=O)c2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-22-12-15-18-16(19-23-15)14-10-6-3-7-11-20(14)17(21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3
InChIKeyIDYAPXHYUHUQMN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.97
Rot. Bonds4

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

[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone (PubChem CID 75475073) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
PubChem CID75475073
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
SMILESCOCc1nc(C2CCCCCN2C(=O)c2ccccc2)no1
InChIInChI=1S/C17H21N3O3/c1-22-12-15-18-16(19-23-15)14-10-6-3-7-11-20(14)17(21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3
InChIKeyIDYAPXHYUHUQMN-UHFFFAOYSA-N
XLogP2.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 75475086
[2-[5-(2-methoxyethoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91920672
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-hydroxy-1-[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 110269475
3-[(2S)-1-(benzenesulfonyl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 97344881
[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91909905
1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
CID 97345395
(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid
CID 174230025
3-[1-(2-cyclopropylpyrimidin-4-yl)azepan-2-yl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 75474342
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 97345408
[5-(methoxymethyl)furan-2-yl]-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345500

Frequently Asked Questions

What is the IUPAC name of [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone?
The IUPAC name of [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone (CID 75475073) is [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone?
The canonical SMILES for [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone is COCc1nc(C2CCCCCN2C(=O)c2ccccc2)no1.
What is the InChIKey of [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone?
The InChIKey is IDYAPXHYUHUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-12-15-18-16(19-23-15)14-10-6-3-7-11-20(14)17(21)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3.
What are the key properties of [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone?
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone has a molecular weight of 315.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone is sourced from PubChem (CID 75475073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).