1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone

C23H24BrClFN3O3 — CID 58324213

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone (PubChem CID 58324213) has the molecular formula C23H24BrClFN3O3 and a molecular weight of 524.82 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
• PubChem CID: 58324213
• Molecular Formula: C23H24BrClFN3O3
• Molecular Weight: 524.82 g/mol
• Exact Mass: 523.07
• IUPAC Name: 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
• SMILES: Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCN3CCOCC3)cc21
• InChI: InChI=1S/C23H24BrClFN3O3/c1-28-14-27-23-20(28)12-17(21(30)13-32-9-6-29-4-7-31-8-5-29)18(22(23)26)10-15-2-3-16(24)11-19(15)25/h2-3,11-12,14H,4-10,13H2,1H3
• InChIKey: KJSVOQAZRKGNOH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.82
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone?

The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone (CID 58324213) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone.

What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone?

The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone is Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCN3CCOCC3)cc21.

What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone?

The InChIKey is KJSVOQAZRKGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClFN3O3/c1-28-14-27-23-20(28)12-17(21(30)13-32-9-6-29-4-7-31-8-5-29)18(22(23)26)10-15-2-3-16(24)11-19(15)25/h2-3,11-12,14H,4-10,13H2,1H3.

What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone?

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone has a molecular weight of 524.82 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone is sourced from PubChem (CID 58324213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).