6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one

C96H55F8N31O16 — CID 158847249

About 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one

6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one (PubChem CID 158847249) has the molecular formula C96H55F8N31O16 and a molecular weight of 2050.68 g/mol. Its IUPAC name is 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
• PubChem CID: 158847249
• Molecular Formula: C96H55F8N31O16
• Molecular Weight: 2050.68 g/mol
• Exact Mass: 2049.43
• IUPAC Name: 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
• SMILES: COc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.COc1ccc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2c1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.N#Cc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(OC(F)(F)F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(OC(F)(F)F)cc12
• InChI: InChI=1S/C16H7F4N5O3.C16H8F3N5O3.C16H10FN5O2.C16H8N6O2.2C16H11N5O3/c17-9-6-11-8(5-12(9)28-16(18,19)20)15(26)27-14(22-11)10-1-2-13(24-23-10)25-4-3-21-7-25;17-16(18,19)27-9-1-2-11-10(7-9)15(25)26-14(21-11)12-3-4-13(23-22-12)24-6-5-20-8-24;1-9-6-13-10(7-11(9)17)16(23)24-15(19-13)12-2-3-14(21-20-12)22-5-4-18-8-22;17-8-10-1-2-11-13(7-10)19-15(24-16(11)23)12-3-4-14(21-20-12)22-6-5-18-9-22;1-23-10-2-3-12-11(8-10)16(22)24-15(18-12)13-4-5-14(20-19-13)21-7-6-17-9-21;1-23-10-2-3-11-13(8-10)18-15(24-16(11)22)12-4-5-14(20-19-12)21-7-6-17-9-21/h1-7H;1-8H;2-8H,1H3;1-7,9H;2*2-9H,1H3
• InChIKey: IYZISZMWYRLNCT-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 580.91 Ų
• H-Bond Acceptors: 47
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.68
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?

The IUPAC name of 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one (CID 158847249) is 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one.

What is the SMILES notation for 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?

The canonical SMILES for 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one is COc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.COc1ccc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2c1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.N#Cc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(OC(F)(F)F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(OC(F)(F)F)cc12.

What is the InChIKey of 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?

The InChIKey is IYZISZMWYRLNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F4N5O3.C16H8F3N5O3.C16H10FN5O2.C16H8N6O2.2C16H11N5O3/c17-9-6-11-8(5-12(9)28-16(18,19)20)15(26)27-14(22-11)10-1-2-13(24-23-10)25-4-3-21-7-25;17-16(18,19)27-9-1-2-11-10(7-9)15(25)26-14(21-11)12-3-4-13(23-22-12)24-6-5-20-8-24;1-9-6-13-10(7-11(9)17)16(23)24-15(19-13)12-2-3-14(21-20-12)22-5-4-18-8-22;17-8-10-1-2-11-13(7-10)19-15(24-16(11)23)12-3-4-14(21-20-12)22-6-5-18-9-22;1-23-10-2-3-12-11(8-10)16(22)24-15(18-12)13-4-5-14(20-19-13)21-7-6-17-9-21;1-23-10-2-3-11-13(8-10)18-15(24-16(11)22)12-4-5-14(20-19-12)21-7-6-17-9-21/h1-7H;1-8H;2-8H,1H3;1-7,9H;2*2-9H,1H3.

What are the key properties of 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?

6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one has a molecular weight of 2050.68 g/mol, XLogP of 13.26, 16 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one is sourced from PubChem (CID 158847249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).