6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

C21H17Cl2FN2O5 — CID 71077285

IUPAC6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NCc1c(Cl)c(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1F
InChIInChI=1S/C21H17Cl2FN2O5/c1-2-31-18(11-5-3-4-6-15(11)24)20(28)25-9-13-16(23)14(22)8-10-7-12(21(29)30)19(27)26-17(10)13/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeySMECSFXQJSLHGU-UHFFFAOYSA-N
MW467.28 g/mol
LogP4.07
Rot. Bonds7

About 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077285) has the molecular formula C21H17Cl2FN2O5 and a molecular weight of 467.28 g/mol. Its IUPAC name is 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077285
Molecular FormulaC21H17Cl2FN2O5
Molecular Weight467.28 g/mol
Exact Mass466.05
IUPAC Name6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NCc1c(Cl)c(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1F
InChIInChI=1S/C21H17Cl2FN2O5/c1-2-31-18(11-5-3-4-6-15(11)24)20(28)25-9-13-16(23)14(22)8-10-7-12(21(29)30)19(27)26-17(10)13/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeySMECSFXQJSLHGU-UHFFFAOYSA-N
XLogP4.07
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077285) is 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is CCOC(C(=O)NCc1c(Cl)c(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1F.
What is the InChIKey of 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is SMECSFXQJSLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O5/c1-2-31-18(11-5-3-4-6-15(11)24)20(28)25-9-13-16(23)14(22)8-10-7-12(21(29)30)19(27)26-17(10)13/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 467.28 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).