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

C18H13ClFNO4 — CID 11646222

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C18H13ClFNO4/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-22)7-13(18(24)25)17(23)21(15)8-10/h1-5,7-8,22H,6,9H2,(H,24,25)
InChIKeyXGFWPLNQAWTRLK-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.87
Rot. Bonds4

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11646222) has the molecular formula C18H13ClFNO4 and a molecular weight of 361.76 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID11646222
Molecular FormulaC18H13ClFNO4
Molecular Weight361.76 g/mol
Exact Mass361.05
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C18H13ClFNO4/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-22)7-13(18(24)25)17(23)21(15)8-10/h1-5,7-8,22H,6,9H2,(H,24,25)
InChIKeyXGFWPLNQAWTRLK-UHFFFAOYSA-N
XLogP2.87
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.87
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]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid (CID 11646222) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XGFWPLNQAWTRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4/c19-14-3-1-2-11(16(14)20)6-10-4-5-15-12(9-22)7-13(18(24)25)17(23)21(15)8-10/h1-5,7-8,22H,6,9H2,(H,24,25).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 361.76 g/mol, XLogP of 2.87, 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]-1-(hydroxymethyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11646222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).