8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one

C21H14FN7O2S — CID 86292321

IUPAC8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(oc(=O)n6C)c5c4)n3c2)cn1
InChIInChI=1S/C21H14FN7O2S/c1-27-9-12(7-24-27)11-5-15(22)19-25-26-20(29(19)10-11)32-13-3-4-16-14(6-13)18-17(8-23-16)28(2)21(30)31-18/h3-10H,1-2H3
InChIKeyVPRSZBWCBXBRER-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.41
Rot. Bonds3

About 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one

8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one (PubChem CID 86292321) has the molecular formula C21H14FN7O2S and a molecular weight of 447.46 g/mol. Its IUPAC name is 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one
PubChem CID86292321
Molecular FormulaC21H14FN7O2S
Molecular Weight447.46 g/mol
Exact Mass447.09
IUPAC Name8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(oc(=O)n6C)c5c4)n3c2)cn1
InChIInChI=1S/C21H14FN7O2S/c1-27-9-12(7-24-27)11-5-15(22)19-25-26-20(29(19)10-11)32-13-3-4-16-14(6-13)18-17(8-23-16)28(2)21(30)31-18/h3-10H,1-2H3
InChIKeyVPRSZBWCBXBRER-UHFFFAOYSA-N
XLogP3.41
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Dalmelitinib
CID 86302574
(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
CID 86291722
(15R)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
CID 86291723
4-Methyl-9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86291933
9-[[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 86292125
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
4-(2-Methoxyethyl)-9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292127
9-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-(2-methoxyethyl)-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292128
Cyclopropyl-[9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]oxazino[3,2-c]quinolin-4-yl]methanone
CID 86291932
CID 118935328
CID 118935328
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;methanesulfonic acid
CID 127050963
10-((8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-yl)thio)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline
CID 86291724

Frequently Asked Questions

What is the IUPAC name of 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one (CID 86292321) is 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(oc(=O)n6C)c5c4)n3c2)cn1.
What is the InChIKey of 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one?
The InChIKey is VPRSZBWCBXBRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O2S/c1-27-9-12(7-24-27)11-5-15(22)19-25-26-20(29(19)10-11)32-13-3-4-16-14(6-13)18-17(8-23-16)28(2)21(30)31-18/h3-10H,1-2H3.
What are the key properties of 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one?
8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one has a molecular weight of 447.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methyl-[1,3]oxazolo[4,5-c]quinolin-2-one is sourced from PubChem (CID 86292321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).