8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile

C18H20FN3O — CID 170753045

IUPAC8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile
SMILESCc1c(C2CCOCC2)nc2c(C(C)N)cc(F)cc2c1C#N
InChIInChI=1S/C18H20FN3O/c1-10-16(9-20)15-8-13(19)7-14(11(2)21)18(15)22-17(10)12-3-5-23-6-4-12/h7-8,11-12H,3-6,21H2,1-2H3
InChIKeyWKGRNVAWNRGYTG-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.47
Rot. Bonds2

About 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile

8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile (PubChem CID 170753045) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile
PubChem CID170753045
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile
SMILESCc1c(C2CCOCC2)nc2c(C(C)N)cc(F)cc2c1C#N
InChIInChI=1S/C18H20FN3O/c1-10-16(9-20)15-8-13(19)7-14(11(2)21)18(15)22-17(10)12-3-5-23-6-4-12/h7-8,11-12H,3-6,21H2,1-2H3
InChIKeyWKGRNVAWNRGYTG-UHFFFAOYSA-N
XLogP3.47
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile?
The IUPAC name of 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile (CID 170753045) is 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile?
The canonical SMILES for 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile is Cc1c(C2CCOCC2)nc2c(C(C)N)cc(F)cc2c1C#N.
What is the InChIKey of 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile?
The InChIKey is WKGRNVAWNRGYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-10-16(9-20)15-8-13(19)7-14(11(2)21)18(15)22-17(10)12-3-5-23-6-4-12/h7-8,11-12H,3-6,21H2,1-2H3.
What are the key properties of 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile?
8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-6-fluoro-3-methyl-2-(oxan-4-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 170753045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).