3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole

C47H49BrCl2F2N12O4 — CID 157414051

About 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole

3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole (PubChem CID 157414051) has the molecular formula C47H49BrCl2F2N12O4 and a molecular weight of 1034.79 g/mol. Its IUPAC name is 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole.

Molecular Properties

• Compound Name: 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
• PubChem CID: 157414051
• Molecular Formula: C47H49BrCl2F2N12O4
• Molecular Weight: 1034.79 g/mol
• Exact Mass: 1032.25
• IUPAC Name: 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole
• SMILES: C.CCn1cc(C2CONC(c3ccc(-n4cnc(C)c4)c(OC)n3)=N2)c2cc(Cl)c(F)cc21.CCn1cc(C2CONC(c3ccc(Br)c(OC)n3)=N2)c2cc(Cl)c(F)cc21.Cc1cnc[nH]1
• InChI: InChI=1S/C23H22ClFN6O2.C19H17BrClFN4O2.C4H6N2.CH4/c1-4-30-10-15(14-7-16(24)17(25)8-21(14)30)19-11-33-29-22(27-19)18-5-6-20(23(28-18)32-3)31-9-13(2)26-12-31;1-3-26-8-11(10-6-13(21)14(22)7-17(10)26)16-9-28-25-18(23-16)15-5-4-12(20)19(24-15)27-2;1-4-2-5-3-6-4;/h5-10,12,19H,4,11H2,1-3H3,(H,27,29);4-8,16H,3,9H2,1-2H3,(H,23,25);2-3H,1H3,(H,5,6);1H4
• InChIKey: BOPYVAICOHBGCX-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 167.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.79
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The IUPAC name of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole (CID 157414051) is 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole.

What is the SMILES notation for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The canonical SMILES for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole is C.CCn1cc(C2CONC(c3ccc(-n4cnc(C)c4)c(OC)n3)=N2)c2cc(Cl)c(F)cc21.CCn1cc(C2CONC(c3ccc(Br)c(OC)n3)=N2)c2cc(Cl)c(F)cc21.Cc1cnc[nH]1.

What is the InChIKey of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

The InChIKey is BOPYVAICOHBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2.C19H17BrClFN4O2.C4H6N2.CH4/c1-4-30-10-15(14-7-16(24)17(25)8-21(14)30)19-11-33-29-22(27-19)18-5-6-20(23(28-18)32-3)31-9-13(2)26-12-31;1-3-26-8-11(10-6-13(21)14(22)7-17(10)26)16-9-28-25-18(23-16)15-5-4-12(20)19(24-15)27-2;1-4-2-5-3-6-4;/h5-10,12,19H,4,11H2,1-3H3,(H,27,29);4-8,16H,3,9H2,1-2H3,(H,23,25);2-3H,1H3,(H,5,6);1H4.

What are the key properties of 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole?

3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole has a molecular weight of 1034.79 g/mol, XLogP of 10.37, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-6-methoxy-2-pyridinyl)-5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine;5-(5-chloro-1-ethyl-6-fluoroindol-3-yl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine;methane;5-methyl-1H-imidazole is sourced from PubChem (CID 157414051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).