(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

C17H13FN3O2+ — CID 176522839

IUPAC(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESN=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H12FN3O2/c18-13-7-3-2-6-11(13)14-12(10-19)16(22)20-17(23)15(14)21-8-4-1-5-9-21/h1-9,14-15,19H/p+1/t14-,15-/m1/s1
InChIKeyQXVZOPHYSXNUCS-HUUCEWRRSA-O
MW310.31 g/mol
LogP1.27
Rot. Bonds2

About (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (PubChem CID 176522839) has the molecular formula C17H13FN3O2+ and a molecular weight of 310.31 g/mol. Its IUPAC name is (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
PubChem CID176522839
Molecular FormulaC17H13FN3O2+
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESN=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C17H12FN3O2/c18-13-7-3-2-6-11(13)14-12(10-19)16(22)20-17(23)15(14)21-8-4-1-5-9-21/h1-9,14-15,19H/p+1/t14-,15-/m1/s1
InChIKeyQXVZOPHYSXNUCS-HUUCEWRRSA-O
XLogP1.27
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 135001482
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176539886
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(3S,4R)-2-oxo-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6321506
(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518450
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The IUPAC name of (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (CID 176522839) is (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.
What is the SMILES notation for (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The canonical SMILES for (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is N=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1F.
What is the InChIKey of (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The InChIKey is QXVZOPHYSXNUCS-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H12FN3O2/c18-13-7-3-2-6-11(13)14-12(10-19)16(22)20-17(23)15(14)21-8-4-1-5-9-21/h1-9,14-15,19H/p+1/t14-,15-/m1/s1.
What are the key properties of (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione has a molecular weight of 310.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is sourced from PubChem (CID 176522839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).