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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Related Compounds

1-Benzyl-4-oxoquinolizine-3-carboxylic acid
CID 14600462
1-[(6-chloro-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 44232443
1-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 44230517
1-[[4-(3-Chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53318903
1-[[4-(4-Chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53318986
1-(2-Chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CID 2763480
5-Chloro-1-(2,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CID 2764481
1-(2-Chlorobenzyl)-3-carboxy-4,6-dimethylpyrid-2-one
CID 20316353
7-[(3-Chloro-2-fluorophenyl)methyl]-1-cyano-4-oxoquinolizine-3-carboxylic acid
CID 11544936
7-[(3-Chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11547408
1-(2-Amino-2-oxoethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11560159
7-[(3-Chloro-2-fluorophenyl)methyl]-1-[(dimethylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 11567263

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).