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

C21H14FN7O2S — CID 86292126

IUPAC9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIInChI=1S/C21H14FN7O2S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19/h2-9H,10H2,1H3,(H,25,30)
InChIKeyZTJLCACQNPNSHN-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.30
Rot. Bonds3

About 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (PubChem CID 86292126) has the molecular formula C21H14FN7O2S and a molecular weight of 447.46 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]-4H-[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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
PubChem CID86292126
Molecular FormulaC21H14FN7O2S
Molecular Weight447.46 g/mol
Exact Mass447.09
IUPAC Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1
InChIInChI=1S/C21H14FN7O2S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19/h2-9H,10H2,1H3,(H,25,30)
InChIKeyZTJLCACQNPNSHN-UHFFFAOYSA-N
XLogP3.30
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[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]-4H-[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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one (CID 86292126) is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[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]-4H-[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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCC(=O)N6)n3c2)cn1.
What is the InChIKey of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one?
The InChIKey is ZTJLCACQNPNSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O2S/c1-28-8-12(6-24-28)11-4-15(22)20-26-27-21(29(20)9-11)32-13-2-3-16-14(5-13)19-17(7-23-16)25-18(30)10-31-19/h2-9H,10H2,1H3,(H,25,30).
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]-4H-[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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one has a molecular weight of 447.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 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]-4H-[1,4]oxazino[3,2-c]quinolin-3-one is sourced from PubChem (CID 86292126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).