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

C29H33FN6O5S — CID 162232565

IUPAC1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c2c1
InChIInChI=1S/C29H33FN6O5S/c1-3-35(4-2)42(40,41)19-7-8-23-24(13-19)32-27(31-23)17-33-9-11-34(12-10-33)26-15-25-20(14-22(26)30)28(37)21(29(38)39)16-36(25)18-5-6-18/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32)(H,38,39)
InChIKeyDYRKHTLJTAIAAV-UHFFFAOYSA-N
MW596.69 g/mol
LogP3.40
Rot. Bonds9

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

1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 162232565) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID162232565
Molecular FormulaC29H33FN6O5S
Molecular Weight596.69 g/mol
Exact Mass596.22
IUPAC Name1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c2c1
InChIInChI=1S/C29H33FN6O5S/c1-3-35(4-2)42(40,41)19-7-8-23-24(13-19)32-27(31-23)17-33-9-11-34(12-10-33)26-15-25-20(14-22(26)30)28(37)21(29(38)39)16-36(25)18-5-6-18/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32)(H,38,39)
InChIKeyDYRKHTLJTAIAAV-UHFFFAOYSA-N
XLogP3.40
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027191
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-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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
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-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
4-amino-N-pyrimidin-2-ylbenzenesulfonamide;bis(1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid);zinc;perchlorate
CID 139178782
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277705
bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
CID 157092827

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 162232565) is 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c2c1.
What is the InChIKey of 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DYRKHTLJTAIAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-3-35(4-2)42(40,41)19-7-8-23-24(13-19)32-27(31-23)17-33-9-11-34(12-10-33)26-15-25-20(14-22(26)30)28(37)21(29(38)39)16-36(25)18-5-6-18/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32)(H,38,39).
What are the key properties of 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 596.69 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[[6-(diethylsulfamoyl)-1H-benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162232565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).