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

C22H20ClFN2O5 — CID 11503243

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCOCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H20ClFN2O5/c1-2-31-12-19(27)25-10-15-9-16(22(29)30)21(28)26-11-13(6-7-18(15)26)8-14-4-3-5-17(23)20(14)24/h3-7,9,11H,2,8,10,12H2,1H3,(H,25,27)(H,29,30)
InChIKeyKHHUZBLWQSNVNC-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.03
Rot. Bonds8

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11503243) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11503243
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCOCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H20ClFN2O5/c1-2-31-12-19(27)25-10-15-9-16(22(29)30)21(28)26-11-13(6-7-18(15)26)8-14-4-3-5-17(23)20(14)24/h3-7,9,11H,2,8,10,12H2,1H3,(H,25,27)(H,29,30)
InChIKeyKHHUZBLWQSNVNC-UHFFFAOYSA-N
XLogP3.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11503243) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid is CCOCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is KHHUZBLWQSNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c1-2-31-12-19(27)25-10-15-9-16(22(29)30)21(28)26-11-13(6-7-18(15)26)8-14-4-3-5-17(23)20(14)24/h3-7,9,11H,2,8,10,12H2,1H3,(H,25,27)(H,29,30).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 446.86 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-ethoxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11503243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).