9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one

C22H16FN7O2S — CID 86302574

IUPAC9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C22H16FN7O2S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20/h3-10H,11H2,1-2H3
InChIKeyMFEXYTURXUZOID-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.32
Rot. Bonds3

About 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one

9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one (PubChem CID 86302574) has the molecular formula C22H16FN7O2S and a molecular weight of 461.48 g/mol. Its IUPAC name is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one.

Molecular Properties

Compound Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one
PubChem CID86302574
Molecular FormulaC22H16FN7O2S
Molecular Weight461.48 g/mol
Exact Mass461.11
IUPAC Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C22H16FN7O2S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20/h3-10H,11H2,1-2H3
InChIKeyMFEXYTURXUZOID-UHFFFAOYSA-N
XLogP3.32
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one?
The IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one (CID 86302574) is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one.
What is the SMILES notation for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one?
The canonical SMILES for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one is CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21.
What is the InChIKey of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one?
The InChIKey is MFEXYTURXUZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20/h3-10H,11H2,1-2H3.
What are the key properties of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one?
9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one has a molecular weight of 461.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one is sourced from PubChem (CID 86302574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).