2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid

C25H22FN3O7 — CID 70448920

IUPAC2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccccc4C(=O)O)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H22FN3O7/c26-18-11-17-19(29(14-5-6-14)13-21(22(17)30)36-25(34)35)12-20(18)27-7-9-28(10-8-27)23(31)15-3-1-2-4-16(15)24(32)33/h1-4,11-14H,5-10H2,(H,32,33)(H,34,35)
InChIKeyAMDCBZWEZJLNPZ-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid

2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid (PubChem CID 70448920) has the molecular formula C25H22FN3O7 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
PubChem CID70448920
Molecular FormulaC25H22FN3O7
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccccc4C(=O)O)CC3)c(F)cc2c1=O
InChIInChI=1S/C25H22FN3O7/c26-18-11-17-19(29(14-5-6-14)13-21(22(17)30)36-25(34)35)12-20(18)27-7-9-28(10-8-27)23(31)15-3-1-2-4-16(15)24(32)33/h1-4,11-14H,5-10H2,(H,32,33)(H,34,35)
InChIKeyAMDCBZWEZJLNPZ-UHFFFAOYSA-N
XLogP3.19
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70447743
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70517151
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid (CID 70448920) is 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid is O=C(O)Oc1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccccc4C(=O)O)CC3)c(F)cc2c1=O.
What is the InChIKey of 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is AMDCBZWEZJLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O7/c26-18-11-17-19(29(14-5-6-14)13-21(22(17)30)36-25(34)35)12-20(18)27-7-9-28(10-8-27)23(31)15-3-1-2-4-16(15)24(32)33/h1-4,11-14H,5-10H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid?
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 495.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 70448920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).