[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H16Cl2N2O2 — CID 1118272

IUPAC[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H16Cl2N2O2/c1-12-17(19(23-26-12)18-15(21)7-4-8-16(18)22)20(25)24-10-9-13-5-2-3-6-14(13)11-24/h2-8H,9-11H2,1H3
InChIKeyCRRPIAUQFPOTNM-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.16
Rot. Bonds2

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1118272) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID1118272
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H16Cl2N2O2/c1-12-17(19(23-26-12)18-15(21)7-4-8-16(18)22)20(25)24-10-9-13-5-2-3-6-14(13)11-24/h2-8H,9-11H2,1H3
InChIKeyCRRPIAUQFPOTNM-UHFFFAOYSA-N
XLogP5.16
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952734
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 162847069

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1118272) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CRRPIAUQFPOTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-12-17(19(23-26-12)18-15(21)7-4-8-16(18)22)20(25)24-10-9-13-5-2-3-6-14(13)11-24/h2-8H,9-11H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 387.27 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1118272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).