1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C23H30FN3O6 — CID 143167274

IUPAC1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CCOCCO)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CCC3)c12
InChIInChI=1S/C23H30FN3O6/c1-32-22-19-16(21(29)17(23(30)31)14-27(19)15-3-2-4-15)13-18(24)20(22)26-7-5-25(6-8-26)9-11-33-12-10-28/h13-15,28H,2-12H2,1H3,(H,30,31)
InChIKeyVAVCLGHRMWYXNW-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.70
Rot. Bonds9

About 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143167274) has the molecular formula C23H30FN3O6 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID143167274
Molecular FormulaC23H30FN3O6
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Name1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CCOCCO)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CCC3)c12
InChIInChI=1S/C23H30FN3O6/c1-32-22-19-16(21(29)17(23(30)31)14-27(19)15-3-2-4-15)13-18(24)20(22)26-7-5-25(6-8-26)9-11-33-12-10-28/h13-15,28H,2-12H2,1H3,(H,30,31)
InChIKeyVAVCLGHRMWYXNW-UHFFFAOYSA-N
XLogP1.70
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69383683
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;1,1-difluoroethane
CID 143167266
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69343390
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
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
1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-[(2-methyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 146406585
1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 118608909

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143167274) is 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CCOCCO)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CCC3)c12.
What is the InChIKey of 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VAVCLGHRMWYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6/c1-32-22-19-16(21(29)17(23(30)31)14-27(19)15-3-2-4-15)13-18(24)20(22)26-7-5-25(6-8-26)9-11-33-12-10-28/h13-15,28H,2-12H2,1H3,(H,30,31).
What are the key properties of 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143167274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).