3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C54H62BBrF2N8O4 — CID 158488318

About 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 158488318) has the molecular formula C54H62BBrF2N8O4 and a molecular weight of 1015.85 g/mol. Its IUPAC name is 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

• Compound Name: 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• PubChem CID: 158488318
• Molecular Formula: C54H62BBrF2N8O4
• Molecular Weight: 1015.85 g/mol
• Exact Mass: 1014.41
• IUPAC Name: 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• SMILES: CN1CCN(c2ccc(-c3ccn4c(c3)nc3ccc(OCCF)cc34)cc2)CC1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.FCCOc1ccc2nc3cc(Br)ccn3c2c1
• InChI: InChI=1S/C24H25FN4O.C17H27BN2O2.C13H10BrFN2O/c1-27-11-13-28(14-12-27)20-4-2-18(3-5-20)19-8-10-29-23-17-21(30-15-9-25)6-7-22(23)26-24(29)16-19;1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20;14-9-3-5-17-12-8-10(18-6-4-15)1-2-11(12)16-13(17)7-9/h2-8,10,16-17H,9,11-15H2,1H3;6-9H,10-13H2,1-5H3;1-3,5,7-8H,4,6H2
• InChIKey: HIJMSTKHCGYDSO-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 84.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.85
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The IUPAC name of 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 158488318) is 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

What is the SMILES notation for 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The canonical SMILES for 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CN1CCN(c2ccc(-c3ccn4c(c3)nc3ccc(OCCF)cc34)cc2)CC1.CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.FCCOc1ccc2nc3cc(Br)ccn3c2c1.

What is the InChIKey of 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The InChIKey is HIJMSTKHCGYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O.C17H27BN2O2.C13H10BrFN2O/c1-27-11-13-28(14-12-27)20-4-2-18(3-5-20)19-8-10-29-23-17-21(30-15-9-25)6-7-22(23)26-24(29)16-19;1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20;14-9-3-5-17-12-8-10(18-6-4-15)1-2-11(12)16-13(17)7-9/h2-8,10,16-17H,9,11-15H2,1H3;6-9H,10-13H2,1-5H3;1-3,5,7-8H,4,6H2.

What are the key properties of 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 1015.85 g/mol, XLogP of 9.59, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-8-(2-fluoroethoxy)pyrido[1,2-a]benzimidazole;8-(2-fluoroethoxy)-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[1,2-a]benzimidazole;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 158488318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).