7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid

C26H24FN3O3 — CID 10718198

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc3ccccc23)C[C@H](C)N1
InChIInChI=1S/C26H24FN3O3/c1-15-12-29(13-16(2)28-15)24-11-23-19(10-21(24)27)25(31)20(26(32)33)14-30(23)22-9-5-7-17-6-3-4-8-18(17)22/h3-11,14-16,28H,12-13H2,1-2H3,(H,32,33)/t15-,16+
InChIKeyWBWFBYUXNNXAIE-IYBDPMFKSA-N
MW445.49 g/mol
LogP4.17
Rot. Bonds3

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid (PubChem CID 10718198) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
PubChem CID10718198
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc3ccccc23)C[C@H](C)N1
InChIInChI=1S/C26H24FN3O3/c1-15-12-29(13-16(2)28-15)24-11-23-19(10-21(24)27)25(31)20(26(32)33)14-30(23)22-9-5-7-17-6-3-4-8-18(17)22/h3-11,14-16,28H,12-13H2,1-2H3,(H,32,33)/t15-,16+
InChIKeyWBWFBYUXNNXAIE-IYBDPMFKSA-N
XLogP4.17
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-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-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-quinolin-3-ylquinoline-3-carboxylic acid
CID 10646373
1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
CID 174428964
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67597973
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 18985320
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174805970
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530
1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170455949
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(2,4-difluorophenyl)-7-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19883281
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 56931572

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid (CID 10718198) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid is C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc3ccccc23)C[C@H](C)N1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WBWFBYUXNNXAIE-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-15-12-29(13-16(2)28-15)24-11-23-19(10-21(24)27)25(31)20(26(32)33)14-30(23)22-9-5-7-17-6-3-4-8-18(17)22/h3-11,14-16,28H,12-13H2,1-2H3,(H,32,33)/t15-,16+.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10718198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).