1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C17H20FN3O2S — CID 122149935

IUPAC1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCSCc1noc(CCC(=O)N2CCCc3c(C)ccc(F)c32)n1
InChIInChI=1S/C17H20FN3O2S/c1-11-5-6-13(18)17-12(11)4-3-9-21(17)16(22)8-7-15-19-14(10-24-2)20-23-15/h5-6H,3-4,7-10H2,1-2H3
InChIKeyNRAFLLGFWOFNHN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.29
Rot. Bonds5

About 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 122149935) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID122149935
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCSCc1noc(CCC(=O)N2CCCc3c(C)ccc(F)c32)n1
InChIInChI=1S/C17H20FN3O2S/c1-11-5-6-13(18)17-12(11)4-3-9-21(17)16(22)8-7-15-19-14(10-24-2)20-23-15/h5-6H,3-4,7-10H2,1-2H3
InChIKeyNRAFLLGFWOFNHN-UHFFFAOYSA-N
XLogP3.29
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
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-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 122149935) is 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CSCc1noc(CCC(=O)N2CCCc3c(C)ccc(F)c32)n1.
What is the InChIKey of 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is NRAFLLGFWOFNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-11-5-6-13(18)17-12(11)4-3-9-21(17)16(22)8-7-15-19-14(10-24-2)20-23-15/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 349.43 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-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 122149935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).