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

C25H20FN7O2S — CID 86291932

About 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

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 (PubChem CID 86291932) has the molecular formula C25H20FN7O2S and a molecular weight of 501.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86291932
• Molecular Formula: C25H20FN7O2S
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.14
• IUPAC Name: 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
• SMILES: Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCN6C(=O)C4CC4)n3c2)cn1
• InChI: InChI=1S/C25H20FN7O2S/c1-31-12-16(10-28-31)15-8-19(26)23-29-30-25(33(23)13-15)36-17-4-5-20-18(9-17)22-21(11-27-20)32(6-7-35-22)24(34)14-2-3-14/h4-5,8-14H,2-3,6-7H2,1H3
• InChIKey: ZRIJONWBCNFMEB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCN6C(=O)C4CC4)n3c2)cn1.

What is the InChIKey of 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?

The InChIKey is ZRIJONWBCNFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2S/c1-31-12-16(10-28-31)15-8-19(26)23-29-30-25(33(23)13-15)36-17-4-5-20-18(9-17)22-21(11-27-20)32(6-7-35-22)24(34)14-2-3-14/h4-5,8-14H,2-3,6-7H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 501.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 86291932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).