4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid

C106H128B3Br2N13O30S5 — CID 160567728

About 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid

4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid (PubChem CID 160567728) has the molecular formula C106H128B3Br2N13O30S5 and a molecular weight of 2416.83 g/mol. Its IUPAC name is 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid.

Molecular Properties

• Compound Name: 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid
• PubChem CID: 160567728
• Molecular Formula: C106H128B3Br2N13O30S5
• Molecular Weight: 2416.83 g/mol
• Exact Mass: 2413.61
• IUPAC Name: 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3ccn4C)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(B(O)O)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(Br)cc(S(C)(=O)=O)cc21.Cn1cc(Br)c2ccn(C)c2c1=O
• InChI: InChI=1S/C21H23N3O5S.2C20H21N3O5S.C12H24B2O4.C12H16BNO6S.C12H14BrNO4S.C9H9BrN2O/c1-21(2)20(26)24(5)16-10-12(30(6,27)28)9-14(18(16)29-21)15-11-23(4)19(25)17-13(15)7-8-22(17)3;2*1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2)11(15)14(3)9-6-7(21(4,18)19)5-8(13(16)17)10(9)20-12;1-12(2)11(15)14(3)9-6-7(19(4,16)17)5-8(13)10(9)18-12;1-11-4-3-6-7(10)5-12(2)9(13)8(6)11/h7-11H,1-6H3;2*6-10,21H,1-5H3;1-8H3;5-6,16-17H,1-4H3;5-6H,1-4H3;3-5H,1-2H3
• InChIKey: RADKKQVYLNRLRX-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 525.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 10
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2416.83
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid?

The IUPAC name of 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid (CID 160567728) is 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid.

What is the SMILES notation for 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid?

The canonical SMILES for 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4c3ccn4C)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(B(O)O)cc(S(C)(=O)=O)cc21.CN1C(=O)C(C)(C)Oc2c(Br)cc(S(C)(=O)=O)cc21.Cn1cc(Br)c2ccn(C)c2c1=O.

What is the InChIKey of 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid?

The InChIKey is RADKKQVYLNRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S.2C20H21N3O5S.C12H24B2O4.C12H16BNO6S.C12H14BrNO4S.C9H9BrN2O/c1-21(2)20(26)24(5)16-10-12(30(6,27)28)9-14(18(16)29-21)15-11-23(4)19(25)17-13(15)7-8-22(17)3;2*1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2)11(15)14(3)9-6-7(21(4,18)19)5-8(13(16)17)10(9)20-12;1-12(2)11(15)14(3)9-6-7(19(4,16)17)5-8(13)10(9)18-12;1-11-4-3-6-7(10)5-12(2)9(13)8(6)11/h7-11H,1-6H3;2*6-10,21H,1-5H3;1-8H3;5-6,16-17H,1-4H3;5-6H,1-4H3;3-5H,1-2H3.

What are the key properties of 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid?

4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid has a molecular weight of 2416.83 g/mol, XLogP of 11.00, 10 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1,6-dimethylpyrrolo[2,3-c]pyridin-7-one;8-bromo-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;8-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,2,4-trimethyl-6-methylsulfonyl-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(2,2,4-trimethyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one);(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)boronic acid is sourced from PubChem (CID 160567728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).