5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile

C17H16F3N3O3S — CID 146275779

IUPAC5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC(COSC(F)(F)F)O1
InChIInChI=1S/C17H16F3N3O3S/c1-10-7-23(8-12(26-10)9-25-27-17(18,19)20)14-4-2-11(6-21)16-13(14)3-5-15(24)22-16/h2-5,10,12H,7-9H2,1H3,(H,22,24)
InChIKeyGMIZCDDNJXKYFW-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.18
Rot. Bonds4

About 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile

5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile (PubChem CID 146275779) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile
PubChem CID146275779
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC(COSC(F)(F)F)O1
InChIInChI=1S/C17H16F3N3O3S/c1-10-7-23(8-12(26-10)9-25-27-17(18,19)20)14-4-2-11(6-21)16-13(14)3-5-15(24)22-16/h2-5,10,12H,7-9H2,1H3,(H,22,24)
InChIKeyGMIZCDDNJXKYFW-UHFFFAOYSA-N
XLogP3.18
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
6-[2-(8-cyano-2-oxo-1H-quinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-5-methylpyridine-3-carboxylic acid;ethane
CID 155708047
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155206227
5-[(2R,6R)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007256
5-[(2R,6S)-2-methyl-6-[[(2S)-2-methyl-3-oxopiperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 122504681
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
N-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-2,2-dimethylpropanamide
CID 118007348
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
8-[2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329572
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102932757
5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155205990

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The IUPAC name of 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile (CID 146275779) is 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile.
What is the SMILES notation for 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The canonical SMILES for 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile is CC1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC(COSC(F)(F)F)O1.
What is the InChIKey of 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The InChIKey is GMIZCDDNJXKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-10-7-23(8-12(26-10)9-25-27-17(18,19)20)14-4-2-11(6-21)16-13(14)3-5-15(24)22-16/h2-5,10,12H,7-9H2,1H3,(H,22,24).
What are the key properties of 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile?
5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile has a molecular weight of 399.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile is sourced from PubChem (CID 146275779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).