5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid

C28H33F2N3O3 — CID 143777662

IUPAC5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid
SMILESCCCC1(n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCCc4ccc(F)cc4)c(CC)c32)CCC1
InChIInChI=1S/C28H33F2N3O3/c1-3-12-28(13-6-14-28)33-16-20(27(35)36)26(34)21-23(31)22(30)24(19(4-2)25(21)33)32-15-5-7-17-8-10-18(29)11-9-17/h8-11,16,32H,3-7,12-15,31H2,1-2H3,(H,35,36)
InChIKeyXPIMIJDSWNYJFR-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.85
Rot. Bonds10

About 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid

5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid (PubChem CID 143777662) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid
PubChem CID143777662
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid
SMILESCCCC1(n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCCc4ccc(F)cc4)c(CC)c32)CCC1
InChIInChI=1S/C28H33F2N3O3/c1-3-12-28(13-6-14-28)33-16-20(27(35)36)26(34)21-23(31)22(30)24(19(4-2)25(21)33)32-15-5-7-17-8-10-18(29)11-9-17/h8-11,16,32H,3-7,12-15,31H2,1-2H3,(H,35,36)
InChIKeyXPIMIJDSWNYJFR-UHFFFAOYSA-N
XLogP5.85
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid (CID 143777662) is 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid is CCCC1(n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCCc4ccc(F)cc4)c(CC)c32)CCC1.
What is the InChIKey of 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid?
The InChIKey is XPIMIJDSWNYJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-3-12-28(13-6-14-28)33-16-20(27(35)36)26(34)21-23(31)22(30)24(19(4-2)25(21)33)32-15-5-7-17-8-10-18(29)11-9-17/h8-11,16,32H,3-7,12-15,31H2,1-2H3,(H,35,36).
What are the key properties of 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid?
5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-ethyl-6-fluoro-7-[3-(4-fluorophenyl)propylamino]-4-oxo-1-(1-propylcyclobutyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 143777662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).