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

C23H20FN5O2 — CID 118732965

IUPAC5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCC[C@@H](c1ccc2ncc(OC)cc2c1)c1nnc2c(F)cc(-c3cc(C)no3)cn12
InChIInChI=1S/C23H20FN5O2/c1-4-18(14-5-6-20-15(8-14)9-17(30-3)11-25-20)22-26-27-23-19(24)10-16(12-29(22)23)21-7-13(2)28-31-21/h5-12,18H,4H2,1-3H3/t18-/m0/s1
InChIKeyHDXFRCJMFMUEJJ-SFHVURJKSA-N
MW417.44 g/mol
LogP4.93
Rot. Bonds5

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

5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (PubChem CID 118732965) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
PubChem CID118732965
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCC[C@@H](c1ccc2ncc(OC)cc2c1)c1nnc2c(F)cc(-c3cc(C)no3)cn12
InChIInChI=1S/C23H20FN5O2/c1-4-18(14-5-6-20-15(8-14)9-17(30-3)11-25-20)22-26-27-23-19(24)10-16(12-29(22)23)21-7-13(2)28-31-21/h5-12,18H,4H2,1-3H3/t18-/m0/s1
InChIKeyHDXFRCJMFMUEJJ-SFHVURJKSA-N
XLogP4.93
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.93
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-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (CID 118732965) is 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[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-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is CC[C@@H](c1ccc2ncc(OC)cc2c1)c1nnc2c(F)cc(-c3cc(C)no3)cn12.
What is the InChIKey of 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The InChIKey is HDXFRCJMFMUEJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-4-18(14-5-6-20-15(8-14)9-17(30-3)11-25-20)22-26-27-23-19(24)10-16(12-29(22)23)21-7-13(2)28-31-21/h5-12,18H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole has a molecular weight of 417.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 118732965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).