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

C25H18ClFN2O4 — CID 87546116

IUPAC1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESNC(C(=O)c1ccccc1)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C25H18ClFN2O4/c26-19-8-4-7-16(21(19)27)11-14-9-10-20-17(12-18(25(32)33)24(31)29(20)13-14)22(28)23(30)15-5-2-1-3-6-15/h1-10,12-13,22H,11,28H2,(H,32,33)
InChIKeyLMCDQCOKHGLNIG-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.26
Rot. Bonds6

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

1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 87546116) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID87546116
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESNC(C(=O)c1ccccc1)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C25H18ClFN2O4/c26-19-8-4-7-16(21(19)27)11-14-9-10-20-17(12-18(25(32)33)24(31)29(20)13-14)22(28)23(30)15-5-2-1-3-6-15/h1-10,12-13,22H,11,28H2,(H,32,33)
InChIKeyLMCDQCOKHGLNIG-UHFFFAOYSA-N
XLogP4.26
TPSA101.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxoquinolizine-3-carboxylic acid
CID 11574635
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
CID 58626768
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
CID 11697366
7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
CID 159792926
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
N-[[7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizin-1-yl]methyl]acetamide
CID 143203388
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 23083935
(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid
CID 143139640
tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
CID 143203412
7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392912
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylate;ethyl 4-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolizine-3-carboxylate
CID 158918665

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 87546116) is 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is NC(C(=O)c1ccccc1)c1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is LMCDQCOKHGLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c26-19-8-4-7-16(21(19)27)11-14-9-10-20-17(12-18(25(32)33)24(31)29(20)13-14)22(28)23(30)15-5-2-1-3-6-15/h1-10,12-13,22H,11,28H2,(H,32,33).
What are the key properties of 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 464.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 87546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).