2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium

C18H21FN3O3+ — CID 7233749

IUPAC2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIInChI=1S/C18H20FN3O3/c1-21(2)12-10-20-18(25)16(22-11-4-3-5-15(22)23)17(24)13-6-8-14(19)9-7-13/h3-9,11,16H,10,12H2,1-2H3,(H,20,25)/p+1/t16-/m0/s1
InChIKeyVKVOCPJCJPHUEK-INIZCTEOSA-O
MW346.38 g/mol
LogP-0.33
Rot. Bonds7

About 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium

2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium (PubChem CID 7233749) has the molecular formula C18H21FN3O3+ and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
PubChem CID7233749
Molecular FormulaC18H21FN3O3+
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O
InChIInChI=1S/C18H20FN3O3/c1-21(2)12-10-20-18(25)16(22-11-4-3-5-15(22)23)17(24)13-6-8-14(19)9-7-13/h3-9,11,16H,10,12H2,1-2H3,(H,20,25)/p+1/t16-/m0/s1
InChIKeyVKVOCPJCJPHUEK-INIZCTEOSA-O
XLogP-0.33
TPSA72.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium
CID 7233747
(2S)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 7324233
N-tert-butyl-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 5149295
(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)propanamide
CID 7323647
2-[[(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]amino]ethyl-dimethylazanium
CID 7317027
3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
CID 7233778
(2R)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 42502735
1-[3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3979678
N-tert-butyl-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
CID 3924958
2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 3160495
(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-N-[2-(dimethylamino)ethyl]-3-oxo-3-phenylpropanamide
CID 7317030
(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
CID 7324264

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium (CID 7233749) is 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O.
What is the InChIKey of 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium?
The InChIKey is VKVOCPJCJPHUEK-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20FN3O3/c1-21(2)12-10-20-18(25)16(22-11-4-3-5-15(22)23)17(24)13-6-8-14(19)9-7-13/h3-9,11,16H,10,12H2,1-2H3,(H,20,25)/p+1/t16-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium?
2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium has a molecular weight of 346.38 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-fluorophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7233749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).