9-[[8-(difluoromethoxy)-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

C23H17F2N7O3S — CID 118935328

IUPAC9-[[8-(difluoromethoxy)-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(OC(F)F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C23H17F2N7O3S/c1-30-9-13(7-27-30)12-5-18(35-22(24)25)21-28-29-23(32(21)10-12)36-14-3-4-16-15(6-14)20-17(8-26-16)31(2)19(33)11-34-20/h3-10,22H,11H2,1-2H3
InChIKeyWZOQEUJUJMLGMW-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.79
Rot. Bonds5

About 9-[[8-(difluoromethoxy)-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-(difluoromethoxy)-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 118935328) has the molecular formula C23H17F2N7O3S and a molecular weight of 509.50 g/mol. Its IUPAC name is 9-[[8-(difluoromethoxy)-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-(difluoromethoxy)-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 CID118935328
Molecular FormulaC23H17F2N7O3S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Name9-[[8-(difluoromethoxy)-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(OC(F)F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C23H17F2N7O3S/c1-30-9-13(7-27-30)12-5-18(35-22(24)25)21-28-29-23(32(21)10-12)36-14-3-4-16-15(6-14)20-17(8-26-16)31(2)19(33)11-34-20/h3-10,22H,11H2,1-2H3
InChIKeyWZOQEUJUJMLGMW-UHFFFAOYSA-N
XLogP3.79
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[[8-(difluoromethoxy)-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-(difluoromethoxy)-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 118935328) is 9-[[8-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(OC(F)F)cc(-c5cnn(C)c5)cn34)cc21.
What is the InChIKey of 9-[[8-(difluoromethoxy)-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 WZOQEUJUJMLGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O3S/c1-30-9-13(7-27-30)12-5-18(35-22(24)25)21-28-29-23(32(21)10-12)36-14-3-4-16-15(6-14)20-17(8-26-16)31(2)19(33)11-34-20/h3-10,22H,11H2,1-2H3.
What are the key properties of 9-[[8-(difluoromethoxy)-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-(difluoromethoxy)-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 509.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-(difluoromethoxy)-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 118935328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).