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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane

C45H55BrF2N8O6 — CID 165041707

About 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane

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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane (PubChem CID 165041707) has the molecular formula C45H55BrF2N8O6 and a molecular weight of 921.88 g/mol. Its IUPAC name is 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane.

Molecular Properties

• Compound Name: 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane
• PubChem CID: 165041707
• Molecular Formula: C45H55BrF2N8O6
• Molecular Weight: 921.88 g/mol
• Exact Mass: 920.34
• IUPAC Name: 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane
• SMILES: C.C.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(Br)cc3c2C)n1.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(C(C)C)cc3c2C)n1
• InChI: InChI=1S/C23H27FN4O3.C20H20BrFN4O3.2CH4/c1-13(2)16-11-17-14(3)19(22-25-15(4)27-31-22)21(26-20(17)18(24)12-16)28-7-5-23(6-8-28)29-9-10-30-23;1-11-14-9-13(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;;/h11-13H,5-10H2,1-4H3;9-10H,3-8H2,1-2H3;2*1H4
• InChIKey: OFRAFXCUZVHLRD-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 147.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.88
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?

The IUPAC name of 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane (CID 165041707) is 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane.

What is the SMILES notation for 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?

The canonical SMILES for 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane is C.C.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(Br)cc3c2C)n1.Cc1noc(-c2c(N3CCC4(CC3)OCCO4)nc3c(F)cc(C(C)C)cc3c2C)n1.

What is the InChIKey of 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?

The InChIKey is OFRAFXCUZVHLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.C20H20BrFN4O3.2CH4/c1-13(2)16-11-17-14(3)19(22-25-15(4)27-31-22)21(26-20(17)18(24)12-16)28-7-5-23(6-8-28)29-9-10-30-23;1-11-14-9-13(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;;/h11-13H,5-10H2,1-4H3;9-10H,3-8H2,1-2H3;2*1H4.

What are the key properties of 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane?

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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane has a molecular weight of 921.88 g/mol, XLogP of 9.93, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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;8-[8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6-propan-2-ylquinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;methane is sourced from PubChem (CID 165041707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).