7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid

C18H11ClFNO5 — CID 11574357

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C18H11ClFNO5/c19-13-3-1-2-10(15(13)20)6-9-4-5-14-11(17(23)24)7-12(18(25)26)16(22)21(14)8-9/h1-5,7-8H,6H2,(H,23,24)(H,25,26)
InChIKeyUESMUMSVKFVAJZ-UHFFFAOYSA-N
MW375.74 g/mol
LogP3.08
Rot. Bonds4

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

7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid (PubChem CID 11574357) has the molecular formula C18H11ClFNO5 and a molecular weight of 375.74 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid
PubChem CID11574357
Molecular FormulaC18H11ClFNO5
Molecular Weight375.74 g/mol
Exact Mass375.03
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C18H11ClFNO5/c19-13-3-1-2-10(15(13)20)6-9-4-5-14-11(17(23)24)7-12(18(25)26)16(22)21(14)8-9/h1-5,7-8H,6H2,(H,23,24)(H,25,26)
InChIKeyUESMUMSVKFVAJZ-UHFFFAOYSA-N
XLogP3.08
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid (CID 11574357) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid?
The InChIKey is UESMUMSVKFVAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFNO5/c19-13-3-1-2-10(15(13)20)6-9-4-5-14-11(17(23)24)7-12(18(25)26)16(22)21(14)8-9/h1-5,7-8H,6H2,(H,23,24)(H,25,26).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid has a molecular weight of 375.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-1,3-dicarboxylic acid is sourced from PubChem (CID 11574357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).