4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole

C22H17F2N7O2 — CID 123152513

IUPAC4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(C)N=O)nn34)c(F)c2c1
InChIInChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-10H,7H2,1-3H3
InChIKeySKDOJLOPQNOVNJ-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.64
Rot. Bonds5

About 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole

4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 123152513) has the molecular formula C22H17F2N7O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID123152513
Molecular FormulaC22H17F2N7O2
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(C)N=O)nn34)c(F)c2c1
InChIInChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-10H,7H2,1-3H3
InChIKeySKDOJLOPQNOVNJ-UHFFFAOYSA-N
XLogP4.64
TPSA111.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole (CID 123152513) is 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(C)N=O)nn34)c(F)c2c1.
What is the InChIKey of 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is SKDOJLOPQNOVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole?
4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 449.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 123152513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).