5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

C22H18FN5O2 — CID 74942458

IUPAC5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCOc1cnc2ccc(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H18FN5O2/c1-12-6-20(30-27-12)16-9-18(23)22-26-25-21(28(22)11-16)13(2)14-4-5-19-15(7-14)8-17(29-3)10-24-19/h4-11,13H,1-3H3
InChIKeyKAOXBGBUARKCMM-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.54
Rot. Bonds4

About 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (PubChem CID 74942458) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
PubChem CID74942458
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCOc1cnc2ccc(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H18FN5O2/c1-12-6-20(30-27-12)16-9-18(23)22-26-25-21(28(22)11-16)13(2)14-4-5-19-15(7-14)8-17(29-3)10-24-19/h4-11,13H,1-3H3
InChIKeyKAOXBGBUARKCMM-UHFFFAOYSA-N
XLogP4.54
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (CID 74942458) is 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is COc1cnc2ccc(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1.
What is the InChIKey of 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The InChIKey is KAOXBGBUARKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-12-6-20(30-27-12)16-9-18(23)22-26-25-21(28(22)11-16)13(2)14-4-5-19-15(7-14)8-17(29-3)10-24-19/h4-11,13H,1-3H3.
What are the key properties of 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole has a molecular weight of 403.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-3-[1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 74942458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).