8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one

C18H20FN5O — CID 124906846

IUPAC8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1nc([C@@H]2CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)n[nH]1
InChIInChI=1S/C18H20FN5O/c1-11-20-18(23-22-11)12-4-3-7-24(9-12)10-13-8-16(25)14-5-2-6-15(19)17(14)21-13/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1
InChIKeyFXFKKZKEUUCSKZ-GFCCVEGCSA-N
MW341.39 g/mol
LogP2.47
Rot. Bonds3

About 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one

8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 124906846) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID124906846
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1nc([C@@H]2CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)n[nH]1
InChIInChI=1S/C18H20FN5O/c1-11-20-18(23-22-11)12-4-3-7-24(9-12)10-13-8-16(25)14-5-2-6-15(19)17(14)21-13/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1
InChIKeyFXFKKZKEUUCSKZ-GFCCVEGCSA-N
XLogP2.47
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one (CID 124906846) is 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one is Cc1nc([C@@H]2CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)n[nH]1.
What is the InChIKey of 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is FXFKKZKEUUCSKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-11-20-18(23-22-11)12-4-3-7-24(9-12)10-13-8-16(25)14-5-2-6-15(19)17(14)21-13/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H,21,25)(H,20,22,23)/t12-/m1/s1.
What are the key properties of 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 341.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 124906846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).