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

C29H33FN2O4 — CID 23653457

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

(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid (PubChem CID 23653457) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid
• PubChem CID: 23653457
• Molecular Formula: C29H33FN2O4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid
• SMILES: O=C(O)[C@H](Cc1ccccc1)Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H33FN2O4/c30-23-16-22-25(17-24(23)31-20-11-5-2-6-12-20)32(21-13-7-8-14-21)18-27(28(22)33)36-26(29(34)35)15-19-9-3-1-4-10-19/h1,3-4,9-10,16-18,20-21,26,31H,2,5-8,11-15H2,(H,34,35)/t26-/m0/s1
• InChIKey: YNXSZFVASWHVOD-SANMLTNESA-N
• XLogP: 6.07
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid (CID 23653457) is (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Oc1cn(C2CCCC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.

What is the InChIKey of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid?

The InChIKey is YNXSZFVASWHVOD-SANMLTNESA-N. The full InChI is InChI=1S/C29H33FN2O4/c30-23-16-22-25(17-24(23)31-20-11-5-2-6-12-20)32(21-13-7-8-14-21)18-27(28(22)33)36-26(29(34)35)15-19-9-3-1-4-10-19/h1,3-4,9-10,16-18,20-21,26,31H,2,5-8,11-15H2,(H,34,35)/t26-/m0/s1.

What are the key properties of (2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid?

(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-phenylpropanoic acid has a molecular weight of 492.59 g/mol, XLogP of 6.07, 8 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]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 23653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).