7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid

C18H10ClFN2O3 — CID 11544936

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H10ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6H2,(H,24,25)
InChIKeyKQAWPIJUPJGFHH-UHFFFAOYSA-N
MW356.74 g/mol
LogP3.25
Rot. Bonds3

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11544936) has the molecular formula C18H10ClFN2O3 and a molecular weight of 356.74 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid
PubChem CID11544936
Molecular FormulaC18H10ClFN2O3
Molecular Weight356.74 g/mol
Exact Mass356.04
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C18H10ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6H2,(H,24,25)
InChIKeyKQAWPIJUPJGFHH-UHFFFAOYSA-N
XLogP3.25
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid (CID 11544936) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is KQAWPIJUPJGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN2O3/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(8-21)7-13(18(24)25)17(23)22(15)9-10/h1-5,7,9H,6H2,(H,24,25).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 356.74 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11544936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).