1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid

C22H21Cl2FN2O4 — CID 118905119

IUPAC1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
SMILESO=C1CCc2c(OCC3(C(=O)O)CCN(c4cc(Cl)ccc4Cl)CC3)ccc(F)c2N1
InChIInChI=1S/C22H21Cl2FN2O4/c23-13-1-3-15(24)17(11-13)27-9-7-22(8-10-27,21(29)30)12-31-18-5-4-16(25)20-14(18)2-6-19(28)26-20/h1,3-5,11H,2,6-10,12H2,(H,26,28)(H,29,30)
InChIKeyQZFAOKBLTZSQFG-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.77
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid

1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid (PubChem CID 118905119) has the molecular formula C22H21Cl2FN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
PubChem CID118905119
Molecular FormulaC22H21Cl2FN2O4
Molecular Weight467.32 g/mol
Exact Mass466.09
IUPAC Name1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
SMILESO=C1CCc2c(OCC3(C(=O)O)CCN(c4cc(Cl)ccc4Cl)CC3)ccc(F)c2N1
InChIInChI=1S/C22H21Cl2FN2O4/c23-13-1-3-15(24)17(11-13)27-9-7-22(8-10-27,21(29)30)12-31-18-5-4-16(25)20-14(18)2-6-19(28)26-20/h1,3-5,11H,2,6-10,12H2,(H,26,28)(H,29,30)
InChIKeyQZFAOKBLTZSQFG-UHFFFAOYSA-N
XLogP4.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid (CID 118905119) is 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid is O=C1CCc2c(OCC3(C(=O)O)CCN(c4cc(Cl)ccc4Cl)CC3)ccc(F)c2N1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid?
The InChIKey is QZFAOKBLTZSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O4/c23-13-1-3-15(24)17(11-13)27-9-7-22(8-10-27,21(29)30)12-31-18-5-4-16(25)20-14(18)2-6-19(28)26-20/h1,3-5,11H,2,6-10,12H2,(H,26,28)(H,29,30).
What are the key properties of 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid?
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid has a molecular weight of 467.32 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118905119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).