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

C22H21FN2O4S — CID 5307829

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21FN2O4S/c1-15-20(24-22(29-15)18-8-4-5-9-19(18)23)13-30(27,28)14-21(26)25-11-10-16-6-2-3-7-17(16)12-25/h2-9H,10-14H2,1H3
InChIKeyGOOFWFQYEKETBM-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.29
Rot. Bonds5

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (PubChem CID 5307829) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
PubChem CID5307829
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21FN2O4S/c1-15-20(24-22(29-15)18-8-4-5-9-19(18)23)13-30(27,28)14-21(26)25-11-10-16-6-2-3-7-17(16)12-25/h2-9H,10-14H2,1H3
InChIKeyGOOFWFQYEKETBM-UHFFFAOYSA-N
XLogP3.29
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (CID 5307829) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The InChIKey is GOOFWFQYEKETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-15-20(24-22(29-15)18-8-4-5-9-19(18)23)13-30(27,28)14-21(26)25-11-10-16-6-2-3-7-17(16)12-25/h2-9H,10-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone has a molecular weight of 428.49 g/mol, XLogP of 3.29, 5 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-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is sourced from PubChem (CID 5307829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).