3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one

C26H24F2N4O4 — CID 162174557

IUPAC3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
SMILESC[C@H](c1ccc(F)cc1)n1cccc(N)c1=O.C[C@H](c1ccc(F)cc1)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H11FN2O3.C13H13FN2O/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(13(15)17)16(18)19;1-9(10-4-6-11(14)7-5-10)16-8-2-3-12(15)13(16)17/h2-9H,1H3;2-9H,15H2,1H3/t2*9-/m11/s1
InChIKeyZOFHZGRLJXYDTO-USJXWOKUSA-N
MW494.50 g/mol
LogP4.68
Rot. Bonds5

About 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one

3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one (PubChem CID 162174557) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
PubChem CID162174557
Molecular FormulaC26H24F2N4O4
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
SMILESC[C@H](c1ccc(F)cc1)n1cccc(N)c1=O.C[C@H](c1ccc(F)cc1)n1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H11FN2O3.C13H13FN2O/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(13(15)17)16(18)19;1-9(10-4-6-11(14)7-5-10)16-8-2-3-12(15)13(16)17/h2-9H,1H3;2-9H,15H2,1H3/t2*9-/m11/s1
InChIKeyZOFHZGRLJXYDTO-USJXWOKUSA-N
XLogP4.68
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one?
The IUPAC name of 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one (CID 162174557) is 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one?
The canonical SMILES for 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one is C[C@H](c1ccc(F)cc1)n1cccc(N)c1=O.C[C@H](c1ccc(F)cc1)n1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one?
The InChIKey is ZOFHZGRLJXYDTO-USJXWOKUSA-N. The full InChI is InChI=1S/C13H11FN2O3.C13H13FN2O/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(13(15)17)16(18)19;1-9(10-4-6-11(14)7-5-10)16-8-2-3-12(15)13(16)17/h2-9H,1H3;2-9H,15H2,1H3/t2*9-/m11/s1.
What are the key properties of 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one?
3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one has a molecular weight of 494.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 162174557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).