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

C22H20ClFN2O4 — CID 11582798

IUPAC1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H20ClFN2O4/c1-2-4-19(27)25-11-15-10-16(22(29)30)21(28)26-12-13(7-8-18(15)26)9-14-5-3-6-17(23)20(14)24/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,25,27)(H,29,30)
InChIKeyKJNIUMHKQXEKHS-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.80
Rot. Bonds7

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

1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11582798) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11582798
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C22H20ClFN2O4/c1-2-4-19(27)25-11-15-10-16(22(29)30)21(28)26-12-13(7-8-18(15)26)9-14-5-3-6-17(23)20(14)24/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,25,27)(H,29,30)
InChIKeyKJNIUMHKQXEKHS-UHFFFAOYSA-N
XLogP3.80
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11582798) is 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is CCCC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is KJNIUMHKQXEKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-2-4-19(27)25-11-15-10-16(22(29)30)21(28)26-12-13(7-8-18(15)26)9-14-5-3-6-17(23)20(14)24/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,25,27)(H,29,30).
What are the key properties of 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 430.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(butanoylamino)methyl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11582798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).