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

C24H24FN5O3 — CID 127026892

IUPAC7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C24H24FN5O3/c1-2-29-13-16(24(32)33)23(31)15-11-17(25)21(12-20(15)29)30-9-7-28(8-10-30)14-22-26-18-5-3-4-6-19(18)27-22/h3-6,11-13H,2,7-10,14H2,1H3,(H,26,27)(H,32,33)
InChIKeyQCQJGVFNZAGCTA-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.06
Rot. Bonds5

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

7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 127026892) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID127026892
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C24H24FN5O3/c1-2-29-13-16(24(32)33)23(31)15-11-17(25)21(12-20(15)29)30-9-7-28(8-10-30)14-22-26-18-5-3-4-6-19(18)27-22/h3-6,11-13H,2,7-10,14H2,1H3,(H,26,27)(H,32,33)
InChIKeyQCQJGVFNZAGCTA-UHFFFAOYSA-N
XLogP3.06
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 127026892) is 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)cc21.
What is the InChIKey of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QCQJGVFNZAGCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-2-29-13-16(24(32)33)23(31)15-11-17(25)21(12-20(15)29)30-9-7-28(8-10-30)14-22-26-18-5-3-4-6-19(18)27-22/h3-6,11-13H,2,7-10,14H2,1H3,(H,26,27)(H,32,33).
What are the key properties of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127026892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).