1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid

C84H74B2Br2F8N16O12 — CID 165059291

About 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid

1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid (PubChem CID 165059291) has the molecular formula C84H74B2Br2F8N16O12 and a molecular weight of 1833.03 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid
• PubChem CID: 165059291
• Molecular Formula: C84H74B2Br2F8N16O12
• Molecular Weight: 1833.03 g/mol
• Exact Mass: 1830.41
• IUPAC Name: 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid
• SMILES: Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(B(O)O)cc4F)c32)n1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.Cc1ccc2c(ncc3c2n(Cc2c(F)cc(B4OC(C)(C)C(C)(C)O4)cc2F)c(=O)n3C(=O)OC(C)(C)C)n1.Cc1ccc2c(ncc3c2n(Cc2c(F)cc(Br)cc2F)c(=O)n3C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C28H31BF2N4O5.C22H19BrF2N4O3.C17H13BF2N4O3.C17H11BrF2N4O/c1-15-9-10-17-22-21(13-32-23(17)33-15)35(25(37)38-26(2,3)4)24(36)34(22)14-18-19(30)11-16(12-20(18)31)29-39-27(5,6)28(7,8)40-29;1-11-5-6-13-18-17(9-26-19(13)27-11)29(21(31)32-22(2,3)4)20(30)28(18)10-14-15(24)7-12(23)8-16(14)25;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18(26)27)5-13(11)20;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18)5-13(11)20/h9-13H,14H2,1-8H3;5-9H,10H2,1-4H3;2-6,26-27H,7H2,1H3,(H,23,25);2-6H,7H2,1H3,(H,23,25)
• InChIKey: QYABNTSLGRPYEK-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 344.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.03
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid?

The IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid (CID 165059291) is 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid.

What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid?

The canonical SMILES for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid is Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(B(O)O)cc4F)c32)n1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.Cc1ccc2c(ncc3c2n(Cc2c(F)cc(B4OC(C)(C)C(C)(C)O4)cc2F)c(=O)n3C(=O)OC(C)(C)C)n1.Cc1ccc2c(ncc3c2n(Cc2c(F)cc(Br)cc2F)c(=O)n3C(=O)OC(C)(C)C)n1.

What is the InChIKey of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid?

The InChIKey is QYABNTSLGRPYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BF2N4O5.C22H19BrF2N4O3.C17H13BF2N4O3.C17H11BrF2N4O/c1-15-9-10-17-22-21(13-32-23(17)33-15)35(25(37)38-26(2,3)4)24(36)34(22)14-18-19(30)11-16(12-20(18)31)29-39-27(5,6)28(7,8)40-29;1-11-5-6-13-18-17(9-26-19(13)27-11)29(21(31)32-22(2,3)4)20(30)28(18)10-14-15(24)7-12(23)8-16(14)25;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18(26)27)5-13(11)20;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18)5-13(11)20/h9-13H,14H2,1-8H3;5-9H,10H2,1-4H3;2-6,26-27H,7H2,1H3,(H,23,25);2-6H,7H2,1H3,(H,23,25).

What are the key properties of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid?

1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 1833.03 g/mol, XLogP of 13.65, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 165059291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).