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

C19H15ClFNO3 — CID 11595636

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H15ClFNO3/c1-2-12-9-14(19(24)25)18(23)22-10-11(6-7-16(12)22)8-13-4-3-5-15(20)17(13)21/h3-7,9-10H,2,8H2,1H3,(H,24,25)
InChIKeyXCNQXSNEXOAJOK-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.94
Rot. Bonds4

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11595636) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID11595636
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H15ClFNO3/c1-2-12-9-14(19(24)25)18(23)22-10-11(6-7-16(12)22)8-13-4-3-5-15(20)17(13)21/h3-7,9-10H,2,8H2,1H3,(H,24,25)
InChIKeyXCNQXSNEXOAJOK-UHFFFAOYSA-N
XLogP3.94
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid (CID 11595636) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XCNQXSNEXOAJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c1-2-12-9-14(19(24)25)18(23)22-10-11(6-7-16(12)22)8-13-4-3-5-15(20)17(13)21/h3-7,9-10H,2,8H2,1H3,(H,24,25).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 359.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-ethyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11595636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).