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

C22H19ClFN3O5 — CID 11568809

IUPAC1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H19ClFN3O5/c1-12(28)25-10-19(29)26-9-15-8-16(22(31)32)21(30)27-11-13(5-6-18(15)27)7-14-3-2-4-17(23)20(14)24/h2-6,8,11H,7,9-10H2,1H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyXNKWOAGYBYFIJE-UHFFFAOYSA-N
MW459.86 g/mol
LogP2.13
Rot. Bonds7

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

1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11568809) has the molecular formula C22H19ClFN3O5 and a molecular weight of 459.86 g/mol. Its IUPAC name is 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11568809
Molecular FormulaC22H19ClFN3O5
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Name1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H19ClFN3O5/c1-12(28)25-10-19(29)26-9-15-8-16(22(31)32)21(30)27-11-13(5-6-18(15)27)7-14-3-2-4-17(23)20(14)24/h2-6,8,11H,7,9-10H2,1H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyXNKWOAGYBYFIJE-UHFFFAOYSA-N
XLogP2.13
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11568809) is 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is CC(=O)NCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XNKWOAGYBYFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5/c1-12(28)25-10-19(29)26-9-15-8-16(22(31)32)21(30)27-11-13(5-6-18(15)27)7-14-3-2-4-17(23)20(14)24/h2-6,8,11H,7,9-10H2,1H3,(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 459.86 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-acetamidoacetyl)amino]methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11568809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).