4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid

C24H31FN2O5 — CID 123177162

IUPAC4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)COc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H31FN2O5/c25-19-11-18-21(12-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)13-22(24(18)31)32-14-17(28)10-23(29)30/h11-13,15-17,26,28H,1-10,14H2,(H,29,30)
InChIKeyIEEAMVBJDCVKKN-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.21
Rot. Bonds8

About 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid

4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid (PubChem CID 123177162) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
PubChem CID123177162
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)COc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C24H31FN2O5/c25-19-11-18-21(12-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)13-22(24(18)31)32-14-17(28)10-23(29)30/h11-13,15-17,26,28H,1-10,14H2,(H,29,30)
InChIKeyIEEAMVBJDCVKKN-UHFFFAOYSA-N
XLogP4.21
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
CID 23653460
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]-2-hydroxyacetic acid
CID 66636889
(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid
CID 23653457
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate
CID 66636900
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
7-(cyclohexylamino)-6-fluoro-1-(1-methylazetidin-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 150179225
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-[(E)-2-methoxyethenyl]quinolin-4-one
CID 66636817
1-cyclopentyl-6-fluoro-7-(oxan-3-ylamino)-4-oxoquinoline-3-carboxylic acid
CID 118619689
4-[[7-(cyclohexylamino)-8-cyclopentyl-6-fluoro-4-oxo-1H-quinolin-3-yl]oxy]-3-hydroxybutanoic acid
CID 71117391
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
CID 11409327
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
CID 25028694

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid?
The IUPAC name of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid (CID 123177162) is 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid?
The canonical SMILES for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid is O=C(O)CC(O)COc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid?
The InChIKey is IEEAMVBJDCVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5/c25-19-11-18-21(12-20(19)26-15-6-2-1-3-7-15)27(16-8-4-5-9-16)13-22(24(18)31)32-14-17(28)10-23(29)30/h11-13,15-17,26,28H,1-10,14H2,(H,29,30).
What are the key properties of 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid?
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid has a molecular weight of 446.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid is sourced from PubChem (CID 123177162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).