10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline

C22H17FN6O2S — CID 86291724

IUPAC10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCCO6)n3c2)cn1
InChIInChI=1S/C22H17FN6O2S/c1-28-11-14(9-25-28)13-7-17(23)21-26-27-22(29(21)12-13)32-15-3-4-18-16(8-15)20-19(10-24-18)30-5-2-6-31-20/h3-4,7-12H,2,5-6H2,1H3
InChIKeyMYVSYXBRHZVJPA-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.13
Rot. Bonds3

About 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline

10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline (PubChem CID 86291724) has the molecular formula C22H17FN6O2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline.

Molecular Properties

Compound Name10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline
PubChem CID86291724
Molecular FormulaC22H17FN6O2S
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCCO6)n3c2)cn1
InChIInChI=1S/C22H17FN6O2S/c1-28-11-14(9-25-28)13-7-17(23)21-26-27-22(29(21)12-13)32-15-3-4-18-16(8-15)20-19(10-24-18)30-5-2-6-31-20/h3-4,7-12H,2,5-6H2,1H3
InChIKeyMYVSYXBRHZVJPA-UHFFFAOYSA-N
XLogP4.13
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline?
The IUPAC name of 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline (CID 86291724) is 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline.
What is the SMILES notation for 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline?
The canonical SMILES for 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCCO6)n3c2)cn1.
What is the InChIKey of 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline?
The InChIKey is MYVSYXBRHZVJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S/c1-28-11-14(9-25-28)13-7-17(23)21-26-27-22(29(21)12-13)32-15-3-4-18-16(8-15)20-19(10-24-18)30-5-2-6-31-20/h3-4,7-12H,2,5-6H2,1H3.
What are the key properties of 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline?
10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline has a molecular weight of 448.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline is sourced from PubChem (CID 86291724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).