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

C19H15ClFNO5 — CID 11560219

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid
SMILESCOCOc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H15ClFNO5/c1-26-10-27-16-8-13(19(24)25)18(23)22-9-11(5-6-15(16)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeySXUQNYHFIUABEZ-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.36
Rot. Bonds6

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11560219) has the molecular formula C19H15ClFNO5 and a molecular weight of 391.78 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid
PubChem CID11560219
Molecular FormulaC19H15ClFNO5
Molecular Weight391.78 g/mol
Exact Mass391.06
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid
SMILESCOCOc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C19H15ClFNO5/c1-26-10-27-16-8-13(19(24)25)18(23)22-9-11(5-6-15(16)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeySXUQNYHFIUABEZ-UHFFFAOYSA-N
XLogP3.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid (CID 11560219) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid is COCOc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is SXUQNYHFIUABEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO5/c1-26-10-27-16-8-13(19(24)25)18(23)22-9-11(5-6-15(16)22)7-12-3-2-4-14(20)17(12)21/h2-6,8-9H,7,10H2,1H3,(H,24,25).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 391.78 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethoxy)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11560219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).