7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H22ClFN4O4 — CID 166594936

IUPAC7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN4O4/c25-15-3-1-14(2-4-15)23(32)27-29-9-7-28(8-10-29)21-12-20-17(11-19(21)26)22(31)18(24(33)34)13-30(20)16-5-6-16/h1-4,11-13,16H,5-10H2,(H,27,32)(H,33,34)
InChIKeyXNLKHRUMCPFWRY-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.29
Rot. Bonds5

About 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 166594936) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID166594936
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN4O4/c25-15-3-1-14(2-4-15)23(32)27-29-9-7-28(8-10-29)21-12-20-17(11-19(21)26)22(31)18(24(33)34)13-30(20)16-5-6-16/h1-4,11-13,16H,5-10H2,(H,27,32)(H,33,34)
InChIKeyXNLKHRUMCPFWRY-UHFFFAOYSA-N
XLogP3.29
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[4-[(4-chlorobenzoyl)amino]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-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid
CID 166594956
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155805376

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 166594936) is 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XNLKHRUMCPFWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c25-15-3-1-14(2-4-15)23(32)27-29-9-7-28(8-10-29)21-12-20-17(11-19(21)26)22(31)18(24(33)34)13-30(20)16-5-6-16/h1-4,11-13,16H,5-10H2,(H,27,32)(H,33,34).
What are the key properties of 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 484.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166594936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).