4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid

C24H31FN2O5 — CID 71117391

IUPAC4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)COc1c[nH]c2c(C3CCCC3)c(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H31FN2O5/c25-18-11-17-22(26-12-19(24(17)31)32-13-16(28)10-20(29)30)21(14-6-4-5-7-14)23(18)27-15-8-2-1-3-9-15/h11-12,14-16,27-28H,1-10,13H2,(H,26,31)(H,29,30)
InChIKeyBQKSYRXIUXXJFT-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.28
Rot. Bonds8

About 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid

4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid (PubChem CID 71117391) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid
PubChem CID71117391
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)COc1c[nH]c2c(C3CCCC3)c(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H31FN2O5/c25-18-11-17-22(26-12-19(24(17)31)32-13-16(28)10-20(29)30)21(14-6-4-5-7-14)23(18)27-15-8-2-1-3-9-15/h11-12,14-16,27-28H,1-10,13H2,(H,26,31)(H,29,30)
InChIKeyBQKSYRXIUXXJFT-UHFFFAOYSA-N
XLogP4.28
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid (CID 71117391) is 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid is O=C(O)CC(O)COc1c[nH]c2c(C3CCCC3)c(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid?
The InChIKey is BQKSYRXIUXXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5/c25-18-11-17-22(26-12-19(24(17)31)32-13-16(28)10-20(29)30)21(14-6-4-5-7-14)23(18)27-15-8-2-1-3-9-15/h11-12,14-16,27-28H,1-10,13H2,(H,26,31)(H,29,30).
What are the key properties of 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid?
4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid has a molecular weight of 446.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid is sourced from PubChem (CID 71117391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).