1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C26H34FN3O5 — CID 118608909

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1
InChIInChI=1S/C26H34FN3O5/c1-3-4-5-6-7-8-21(31)28-11-13-29(14-12-28)23-20(27)15-18-22(25(23)35-2)30(17-9-10-17)16-19(24(18)32)26(33)34/h15-17H,3-14H2,1-2H3,(H,33,34)
InChIKeyWDGIVAVXKNQSKI-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.19
Rot. Bonds10

About 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 118608909) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID118608909
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1
InChIInChI=1S/C26H34FN3O5/c1-3-4-5-6-7-8-21(31)28-11-13-29(14-12-28)23-20(27)15-18-22(25(23)35-2)30(17-9-10-17)16-19(24(18)32)26(33)34/h15-17H,3-14H2,1-2H3,(H,33,34)
InChIKeyWDGIVAVXKNQSKI-UHFFFAOYSA-N
XLogP4.19
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016180
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
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
7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713315
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 118608909) is 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WDGIVAVXKNQSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-3-4-5-6-7-8-21(31)28-11-13-29(14-12-28)23-20(27)15-18-22(25(23)35-2)30(17-9-10-17)16-19(24(18)32)26(33)34/h15-17H,3-14H2,1-2H3,(H,33,34).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 487.57 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118608909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).