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

C22H22N2O3 — CID 110355653

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIInChI=1S/C22H22N2O3/c1-15-20(23-22(27-15)17-8-5-9-19(12-17)26-2)13-21(25)24-11-10-16-6-3-4-7-18(16)14-24/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyKBDVXLKNXZWIQH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.79
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 110355653) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
PubChem CID110355653
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIInChI=1S/C22H22N2O3/c1-15-20(23-22(27-15)17-8-5-9-19(12-17)26-2)13-21(25)24-11-10-16-6-3-4-7-18(16)14-24/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyKBDVXLKNXZWIQH-UHFFFAOYSA-N
XLogP3.79
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 42764930
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 31913134
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-phenylmorpholin-4-yl)ethanone
CID 110354510
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110353127
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 46095990
N-(2-methoxyphenyl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110356012
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyrrolidin-1-ylpropyl)acetamide
CID 110353186
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 20860779
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)
CID 158772988

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 110355653) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is COc1cccc(-c2nc(CC(=O)N3CCc4ccccc4C3)c(C)o2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The InChIKey is KBDVXLKNXZWIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-20(23-22(27-15)17-8-5-9-19(12-17)26-2)13-21(25)24-11-10-16-6-3-4-7-18(16)14-24/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 110355653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).