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

C25H24FN5O3 — CID 127027191

IUPAC7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN5O3/c26-18-11-16-21(31(15-5-6-15)13-17(24(16)32)25(33)34)12-22(18)30-9-7-29(8-10-30)14-23-27-19-3-1-2-4-20(19)28-23/h1-4,11-13,15H,5-10,14H2,(H,27,28)(H,33,34)
InChIKeyLJJCMZYVTIHSFG-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.37
Rot. Bonds5

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

7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 127027191) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID127027191
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN5O3/c26-18-11-16-21(31(15-5-6-15)13-17(24(16)32)25(33)34)12-22(18)30-9-7-29(8-10-30)14-23-27-19-3-1-2-4-20(19)28-23/h1-4,11-13,15H,5-10,14H2,(H,27,28)(H,33,34)
InChIKeyLJJCMZYVTIHSFG-UHFFFAOYSA-N
XLogP3.37
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162232565
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 165368096
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 127026923
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 155815193
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
CID 157092827
2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 159844156
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
7-[4-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027189
1-cyclopropyl-7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6477187

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 127027191) is 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O.
What is the InChIKey of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LJJCMZYVTIHSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c26-18-11-16-21(31(15-5-6-15)13-17(24(16)32)25(33)34)12-22(18)30-9-7-29(8-10-30)14-23-27-19-3-1-2-4-20(19)28-23/h1-4,11-13,15H,5-10,14H2,(H,27,28)(H,33,34).
What are the key properties of 7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 3.37, 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-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127027191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).