1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid

C17H12ClNO3 — CID 45279720

IUPAC1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)c2ccccn2c1=O
InChIInChI=1S/C17H12ClNO3/c18-13-6-4-11(5-7-13)9-12-10-14(17(21)22)16(20)19-8-2-1-3-15(12)19/h1-8,10H,9H2,(H,21,22)
InChIKeyAOVHQAMMMJLIHU-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.24
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 45279720) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID45279720
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)c2ccccn2c1=O
InChIInChI=1S/C17H12ClNO3/c18-13-6-4-11(5-7-13)9-12-10-14(17(21)22)16(20)19-8-2-1-3-15(12)19/h1-8,10H,9H2,(H,21,22)
InChIKeyAOVHQAMMMJLIHU-UHFFFAOYSA-N
XLogP3.24
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 45279720) is 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(Cc2ccc(Cl)cc2)c2ccccn2c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is AOVHQAMMMJLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-13-6-4-11(5-7-13)9-12-10-14(17(21)22)16(20)19-8-2-1-3-15(12)19/h1-8,10H,9H2,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 45279720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).