5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile

C18H20FN3O2 — CID 165071805

IUPAC5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)[nH]c3ccc(C)c(F)c23)CC1
InChIInChI=1S/C18H20FN3O2/c1-11-4-5-13-14(15(11)19)16(12(10-20)17(23)21-13)22-8-6-18(2,24-3)7-9-22/h4-5H,6-9H2,1-3H3,(H,21,23)
InChIKeySWSKKYVBVDNNGS-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.85
Rot. Bonds2

About 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile

5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile (PubChem CID 165071805) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile
PubChem CID165071805
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)[nH]c3ccc(C)c(F)c23)CC1
InChIInChI=1S/C18H20FN3O2/c1-11-4-5-13-14(15(11)19)16(12(10-20)17(23)21-13)22-8-6-18(2,24-3)7-9-22/h4-5H,6-9H2,1-3H3,(H,21,23)
InChIKeySWSKKYVBVDNNGS-UHFFFAOYSA-N
XLogP2.85
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile (CID 165071805) is 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile is COC1(C)CCN(c2c(C#N)c(=O)[nH]c3ccc(C)c(F)c23)CC1.
What is the InChIKey of 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is SWSKKYVBVDNNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-11-4-5-13-14(15(11)19)16(12(10-20)17(23)21-13)22-8-6-18(2,24-3)7-9-22/h4-5H,6-9H2,1-3H3,(H,21,23).
What are the key properties of 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile?
5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 165071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).