5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane

C35H36Br2ClF2N7O4 — CID 164973092

IUPAC5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane
SMILESC.C.Cc1noc(-c2c(Cl)nc3c(F)cc(Br)cc3c2C)n1.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(Br)cc3c2C)n1
InChIInChI=1S/C20H20BrFN4O3.C13H8BrClFN3O.2CH4/c1-11-14-9-13(21)10-15(22)17(14)24-18(16(11)19-23-12(2)25-29-19)26-5-3-20(4-6-26)27-7-8-28-20;1-5-8-3-7(14)4-9(16)11(8)18-12(15)10(5)13-17-6(2)19-20-13;;/h9-10H,3-8H2,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyDJYHEYCMCUEMFN-UHFFFAOYSA-N
MW851.97 g/mol
LogP9.88
Rot. Bonds3

About 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane

5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane (PubChem CID 164973092) has the molecular formula C35H36Br2ClF2N7O4 and a molecular weight of 851.97 g/mol. Its IUPAC name is 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane.

Molecular Properties

Compound Name5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane
PubChem CID164973092
Molecular FormulaC35H36Br2ClF2N7O4
Molecular Weight851.97 g/mol
Exact Mass849.09
IUPAC Name5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane
SMILESC.C.Cc1noc(-c2c(Cl)nc3c(F)cc(Br)cc3c2C)n1.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(Br)cc3c2C)n1
InChIInChI=1S/C20H20BrFN4O3.C13H8BrClFN3O.2CH4/c1-11-14-9-13(21)10-15(22)17(14)24-18(16(11)19-23-12(2)25-29-19)26-5-3-20(4-6-26)27-7-8-28-20;1-5-8-3-7(14)4-9(16)11(8)18-12(15)10(5)13-17-6(2)19-20-13;;/h9-10H,3-8H2,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyDJYHEYCMCUEMFN-UHFFFAOYSA-N
XLogP9.88
TPSA125.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?
The IUPAC name of 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane (CID 164973092) is 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane.
What is the SMILES notation for 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?
The canonical SMILES for 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane is C.C.Cc1noc(-c2c(Cl)nc3c(F)cc(Br)cc3c2C)n1.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(Br)cc3c2C)n1.
What is the InChIKey of 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?
The InChIKey is DJYHEYCMCUEMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O3.C13H8BrClFN3O.2CH4/c1-11-14-9-13(21)10-15(22)17(14)24-18(16(11)19-23-12(2)25-29-19)26-5-3-20(4-6-26)27-7-8-28-20;1-5-8-3-7(14)4-9(16)11(8)18-12(15)10(5)13-17-6(2)19-20-13;;/h9-10H,3-8H2,1-2H3;3-4H,1-2H3;2*1H4.
What are the key properties of 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?
5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane has a molecular weight of 851.97 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-chloro-8-fluoro-4-methylquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[6-bromo-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane is sourced from PubChem (CID 164973092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).