1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H26FN3O4 — CID 45482297

IUPAC1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)21(30)25-8-6-24(7-9-25)18-11-17-14(10-16(18)23)19(27)15(20(28)29)12-26(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,28,29)
InChIKeyCCCYJYXHEXCZFE-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.87
Rot. Bonds3

About 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 45482297) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID45482297
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)21(30)25-8-6-24(7-9-25)18-11-17-14(10-16(18)23)19(27)15(20(28)29)12-26(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,28,29)
InChIKeyCCCYJYXHEXCZFE-UHFFFAOYSA-N
XLogP2.87
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411
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-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
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-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 45482297) is 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CCCYJYXHEXCZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-22(2,3)21(30)25-8-6-24(7-9-25)18-11-17-14(10-16(18)23)19(27)15(20(28)29)12-26(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,28,29).
What are the key properties of 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 45482297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).