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

C24H23BrFN5O3 — CID 127027189

IUPAC7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21
InChIInChI=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)
InChIKeyJXZSHYKQNXGROE-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.82
Rot. Bonds5

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 Name7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID127027189
Molecular FormulaC24H23BrFN5O3
Molecular Weight528.38 g/mol
Exact Mass527.10
IUPAC Name7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21
InChIInChI=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)
InChIKeyJXZSHYKQNXGROE-UHFFFAOYSA-N
XLogP3.82
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).