5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole

C20H20Cl2FN7O — CID 121478266

IUPAC5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)N1CCNc2nnc(-c3noc(CC4CNC4)n3)cc21
InChIInChI=1S/C20H20Cl2FN7O/c1-10(17-12(21)2-3-13(23)18(17)22)30-5-4-25-20-15(30)7-14(27-28-20)19-26-16(31-29-19)6-11-8-24-9-11/h2-3,7,10-11,24H,4-6,8-9H2,1H3,(H,25,28)/t10-/m1/s1
InChIKeyZYKFIIUVSRYGPN-SNVBAGLBSA-N
MW464.33 g/mol
LogP3.73
Rot. Bonds5

About 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole (PubChem CID 121478266) has the molecular formula C20H20Cl2FN7O and a molecular weight of 464.33 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole
PubChem CID121478266
Molecular FormulaC20H20Cl2FN7O
Molecular Weight464.33 g/mol
Exact Mass463.11
IUPAC Name5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)N1CCNc2nnc(-c3noc(CC4CNC4)n3)cc21
InChIInChI=1S/C20H20Cl2FN7O/c1-10(17-12(21)2-3-13(23)18(17)22)30-5-4-25-20-15(30)7-14(27-28-20)19-26-16(31-29-19)6-11-8-24-9-11/h2-3,7,10-11,24H,4-6,8-9H2,1H3,(H,25,28)/t10-/m1/s1
InChIKeyZYKFIIUVSRYGPN-SNVBAGLBSA-N
XLogP3.73
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 158758569
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
3-chloro-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478261
5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478232
5-(azetidin-3-ylmethyl)-3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 64611874
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
5-(azetidin-3-ylmethyl)-3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazole
CID 82736501
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole (CID 121478266) is 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole is C[C@H](c1c(Cl)ccc(F)c1Cl)N1CCNc2nnc(-c3noc(CC4CNC4)n3)cc21.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole?
The InChIKey is ZYKFIIUVSRYGPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H20Cl2FN7O/c1-10(17-12(21)2-3-13(23)18(17)22)30-5-4-25-20-15(30)7-14(27-28-20)19-26-16(31-29-19)6-11-8-24-9-11/h2-3,7,10-11,24H,4-6,8-9H2,1H3,(H,25,28)/t10-/m1/s1.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole has a molecular weight of 464.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 121478266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).