1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone

C20H19N3O3 — CID 42764930

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)no2)c1
InChIInChI=1S/C20H19N3O3/c1-25-17-8-4-7-15(11-17)20-21-18(22-26-20)12-19(24)23-10-9-14-5-2-3-6-16(14)13-23/h2-8,11H,9-10,12-13H2,1H3
InChIKeyOGHWEEXHDWVYDU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.87
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 42764930) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID42764930
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)no2)c1
InChIInChI=1S/C20H19N3O3/c1-25-17-8-4-7-15(11-17)20-21-18(22-26-20)12-19(24)23-10-9-14-5-2-3-6-16(14)13-23/h2-8,11H,9-10,12-13H2,1H3
InChIKeyOGHWEEXHDWVYDU-UHFFFAOYSA-N
XLogP2.87
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355653
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
CID 42764952
1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3688994
1-[(2R)-4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7218726
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 42758731
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 46111894
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079231
1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 53121854
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 71707061
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 129362734

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone (CID 42764930) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone is COc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)no2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is OGHWEEXHDWVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-25-17-8-4-7-15(11-17)20-21-18(22-26-20)12-19(24)23-10-9-14-5-2-3-6-16(14)13-23/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 349.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 42764930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).