3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid

C26H26FNO5 — CID 166773178

IUPAC3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1
InChIInChI=1S/C26H26FNO5/c27-19-3-1-16(2-4-19)23-21-6-5-20(29)13-22(21)28(14-15-11-18(12-15)26(31)32)25(30)24(23)17-7-9-33-10-8-17/h1-6,13,15,17-18,29H,7-12,14H2,(H,31,32)
InChIKeyGCAQHNLXLZRVTR-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.52
Rot. Bonds5

About 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid

3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 166773178) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID166773178
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1
InChIInChI=1S/C26H26FNO5/c27-19-3-1-16(2-4-19)23-21-6-5-20(29)13-22(21)28(14-15-11-18(12-15)26(31)32)25(30)24(23)17-7-9-33-10-8-17/h1-6,13,15,17-18,29H,7-12,14H2,(H,31,32)
InChIKeyGCAQHNLXLZRVTR-UHFFFAOYSA-N
XLogP4.52
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 166773178) is 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GCAQHNLXLZRVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c27-19-3-1-16(2-4-19)23-21-6-5-20(29)13-22(21)28(14-15-11-18(12-15)26(31)32)25(30)24(23)17-7-9-33-10-8-17/h1-6,13,15,17-18,29H,7-12,14H2,(H,31,32).
What are the key properties of 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid?
3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166773178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).