6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile

C18H20FN3S — CID 133395040

IUPAC6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
SMILESCSC1CCCCN(c2c(C#N)cnc3c(C)cc(F)cc23)C1
InChIInChI=1S/C18H20FN3S/c1-12-7-14(19)8-16-17(12)21-10-13(9-20)18(16)22-6-4-3-5-15(11-22)23-2/h7-8,10,15H,3-6,11H2,1-2H3
InChIKeyKGZJIPOYORLQSV-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.28
Rot. Bonds2

About 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile

6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile (PubChem CID 133395040) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
PubChem CID133395040
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
SMILESCSC1CCCCN(c2c(C#N)cnc3c(C)cc(F)cc23)C1
InChIInChI=1S/C18H20FN3S/c1-12-7-14(19)8-16-17(12)21-10-13(9-20)18(16)22-6-4-3-5-15(11-22)23-2/h7-8,10,15H,3-6,11H2,1-2H3
InChIKeyKGZJIPOYORLQSV-UHFFFAOYSA-N
XLogP4.28
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133397912
6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133453595
6-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316889
4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
CID 133453787
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 127358888
2-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]acetamide
CID 133318098
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 133310553
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133310621
methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450272
6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile (CID 133395040) is 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile is CSC1CCCCN(c2c(C#N)cnc3c(C)cc(F)cc23)C1.
What is the InChIKey of 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile?
The InChIKey is KGZJIPOYORLQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c1-12-7-14(19)8-16-17(12)21-10-13(9-20)18(16)22-6-4-3-5-15(11-22)23-2/h7-8,10,15H,3-6,11H2,1-2H3.
What are the key properties of 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 133395040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).