(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid

C23H29FN2O4 — CID 23653460

IUPAC(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
SMILESC[C@H](Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-14(23(28)29)30-21-13-26(16-9-5-6-10-16)20-12-19(18(24)11-17(20)22(21)27)25-15-7-3-2-4-8-15/h11-16,25H,2-10H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyCRWGPQQAFJBINX-AWEZNQCLSA-N
MW416.49 g/mol
LogP4.85
Rot. Bonds6

About (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid

(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid (PubChem CID 23653460) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
PubChem CID23653460
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
SMILESC[C@H](Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O)C(=O)O
InChIInChI=1S/C23H29FN2O4/c1-14(23(28)29)30-21-13-26(16-9-5-6-10-16)20-12-19(18(24)11-17(20)22(21)27)25-15-7-3-2-4-8-15/h11-16,25H,2-10H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyCRWGPQQAFJBINX-AWEZNQCLSA-N
XLogP4.85
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid
CID 23653457
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
CID 123177162
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]-2-hydroxyacetic acid
CID 66636889
benzyl (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoate
CID 66636900
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
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
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
CID 11409327
1-cyclopentyl-6-fluoro-7-(oxan-3-ylamino)-4-oxoquinoline-3-carboxylic acid
CID 118619689
2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 68915431
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 (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid (CID 23653460) is (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid is C[C@H](Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid?
The InChIKey is CRWGPQQAFJBINX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-14(23(28)29)30-21-13-26(16-9-5-6-10-16)20-12-19(18(24)11-17(20)22(21)27)25-15-7-3-2-4-8-15/h11-16,25H,2-10H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid?
(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid has a molecular weight of 416.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid is sourced from PubChem (CID 23653460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).