1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid

C17H15ClFNO2 — CID 171787731

IUPAC1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid
SMILESO=C(O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCC2
InChIInChI=1S/C17H15ClFNO2/c18-13-9-12-7-4-8-20(10-11-5-2-1-3-6-11)16(12)14(15(13)19)17(21)22/h1-3,5-6,9H,4,7-8,10H2,(H,21,22)
InChIKeyJRWKZOCJDCJDLJ-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.13
Rot. Bonds3

About 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid

1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid (PubChem CID 171787731) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid
PubChem CID171787731
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid
SMILESO=C(O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCC2
InChIInChI=1S/C17H15ClFNO2/c18-13-9-12-7-4-8-20(10-11-5-2-1-3-6-11)16(12)14(15(13)19)17(21)22/h1-3,5-6,9H,4,7-8,10H2,(H,21,22)
InChIKeyJRWKZOCJDCJDLJ-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The IUPAC name of 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid (CID 171787731) is 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The canonical SMILES for 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid is O=C(O)c1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCC2.
What is the InChIKey of 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The InChIKey is JRWKZOCJDCJDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c18-13-9-12-7-4-8-20(10-11-5-2-1-3-6-11)16(12)14(15(13)19)17(21)22/h1-3,5-6,9H,4,7-8,10H2,(H,21,22).
What are the key properties of 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid?
1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid has a molecular weight of 319.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-7-fluoro-3,4-dihydro-2H-quinoline-8-carboxylic acid is sourced from PubChem (CID 171787731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).