2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol

C19H26ClN3O4 — CID 164632225

IUPAC2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
SMILESCOc1cc(-c2noc(CN3CCCCC[C@@H]3CCO)n2)cc(Cl)c1OC
InChIInChI=1S/C19H26ClN3O4/c1-25-16-11-13(10-15(20)18(16)26-2)19-21-17(27-22-19)12-23-8-5-3-4-6-14(23)7-9-24/h10-11,14,24H,3-9,12H2,1-2H3/t14-/m1/s1
InChIKeyDFRZYGBJXFAACH-CQSZACIVSA-N
MW395.89 g/mol
LogP3.53
Rot. Bonds7

About 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol

2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol (PubChem CID 164632225) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
PubChem CID164632225
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
SMILESCOc1cc(-c2noc(CN3CCCCC[C@@H]3CCO)n2)cc(Cl)c1OC
InChIInChI=1S/C19H26ClN3O4/c1-25-16-11-13(10-15(20)18(16)26-2)19-21-17(27-22-19)12-23-8-5-3-4-6-14(23)7-9-24/h10-11,14,24H,3-9,12H2,1-2H3/t14-/m1/s1
InChIKeyDFRZYGBJXFAACH-CQSZACIVSA-N
XLogP3.53
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
3-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110918967
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-yl]ethanol
CID 126805664
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 124611830
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 60684976
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol (CID 164632225) is 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol is COc1cc(-c2noc(CN3CCCCC[C@@H]3CCO)n2)cc(Cl)c1OC.
What is the InChIKey of 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol?
The InChIKey is DFRZYGBJXFAACH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-25-16-11-13(10-15(20)18(16)26-2)19-21-17(27-22-19)12-23-8-5-3-4-6-14(23)7-9-24/h10-11,14,24H,3-9,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol?
2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol has a molecular weight of 395.89 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol is sourced from PubChem (CID 164632225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).