8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

C21H16BrFN4O — CID 67095040

About 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67095040) has the molecular formula C21H16BrFN4O and a molecular weight of 439.29 g/mol. Its IUPAC name is 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 67095040
• Molecular Formula: C21H16BrFN4O
• Molecular Weight: 439.29 g/mol
• Exact Mass: 438.05
• IUPAC Name: 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: Cc1ccc(N2CCOc3c(-c4nc5c(F)cc(Br)cc5[nH]4)cccc32)nc1
• InChI: InChI=1S/C21H16BrFN4O/c1-12-5-6-18(24-11-12)27-7-8-28-20-14(3-2-4-17(20)27)21-25-16-10-13(22)9-15(23)19(16)26-21/h2-6,9-11H,7-8H2,1H3,(H,25,26)
• InChIKey: UAACTHKHEGYURH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.29
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (CID 67095040) is 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is Cc1ccc(N2CCOc3c(-c4nc5c(F)cc(Br)cc5[nH]4)cccc32)nc1.

What is the InChIKey of 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is UAACTHKHEGYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O/c1-12-5-6-18(24-11-12)27-7-8-28-20-14(3-2-4-17(20)27)21-25-16-10-13(22)9-15(23)19(16)26-21/h2-6,9-11H,7-8H2,1H3,(H,25,26).

What are the key properties of 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?

8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 439.29 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67095040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).