7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H23BrFN5O3 — CID 127027189

About 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 127027189) has the molecular formula C24H23BrFN5O3 and a molecular weight of 528.38 g/mol. Its IUPAC name is 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 127027189
• Molecular Formula: C24H23BrFN5O3
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.10
• IUPAC Name: 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21
• InChI: InChI=1S/C24H23BrFN5O3/c1-2-30-12-16(24(33)34)23(32)15-10-17(26)21(11-20(15)30)31-7-5-29(6-8-31)13-22-27-18-4-3-14(25)9-19(18)28-22/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34)
• InChIKey: JXZSHYKQNXGROE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 127027189) is 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21.

What is the InChIKey of 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JXZSHYKQNXGROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O3/c1-2-30-12-16(24(33)34)23(32)15-10-17(26)21(11-20(15)30)31-7-5-29(6-8-31)13-22-27-18-4-3-14(25)9-19(18)28-22/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)(H,33,34).

What are the key properties of 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 528.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127027189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).