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

C19H15ClFNO4 — CID 11588883

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CCO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO4/c20-15-3-1-2-13(17(15)21)8-11-4-5-16-12(6-7-23)9-14(19(25)26)18(24)22(16)10-11/h1-5,9-10,23H,6-8H2,(H,25,26)
InChIKeyBJOZREORIPEERB-UHFFFAOYSA-N
MW375.78 g/mol
LogP2.92
Rot. Bonds5

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11588883) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID11588883
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CCO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C19H15ClFNO4/c20-15-3-1-2-13(17(15)21)8-11-4-5-16-12(6-7-23)9-14(19(25)26)18(24)22(16)10-11/h1-5,9-10,23H,6-8H2,(H,25,26)
InChIKeyBJOZREORIPEERB-UHFFFAOYSA-N
XLogP2.92
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 52.92
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-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid (CID 11588883) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CCO)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is BJOZREORIPEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c20-15-3-1-2-13(17(15)21)8-11-4-5-16-12(6-7-23)9-14(19(25)26)18(24)22(16)10-11/h1-5,9-10,23H,6-8H2,(H,25,26).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 375.78 g/mol, XLogP of 2.92, 5 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-(2-hydroxyethyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11588883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).