6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

C19H13ClF2N2O4 — CID 71077230

IUPAC6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1c(F)cccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C19H13ClF2N2O4/c20-11-4-9-6-13(19(27)28)18(26)24-17(9)10(5-11)8-23-16(25)7-12-14(21)2-1-3-15(12)22/h1-6H,7-8H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyJXDDVRVGHQISAW-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.02
Rot. Bonds5

About 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077230) has the molecular formula C19H13ClF2N2O4 and a molecular weight of 406.77 g/mol. Its IUPAC name is 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077230
Molecular FormulaC19H13ClF2N2O4
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1c(F)cccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C19H13ClF2N2O4/c20-11-4-9-6-13(19(27)28)18(26)24-17(9)10(5-11)8-23-16(25)7-12-14(21)2-1-3-15(12)22/h1-6H,7-8H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyJXDDVRVGHQISAW-UHFFFAOYSA-N
XLogP3.02
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077230) is 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is O=C(Cc1c(F)cccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is JXDDVRVGHQISAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O4/c20-11-4-9-6-13(19(27)28)18(26)24-17(9)10(5-11)8-23-16(25)7-12-14(21)2-1-3-15(12)22/h1-6H,7-8H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 406.77 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).