[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone

C18H17FN2O3 — CID 7066371

IUPAC[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccc(F)cc2)=[N+]([O-])[C@@](C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3/t12-,18+/m1/s1
InChIKeyFYCWPWVYFWSEQI-XIKOKIGWSA-N
MW328.34 g/mol
LogP2.82
Rot. Bonds3

About [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone

[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone (PubChem CID 7066371) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
PubChem CID7066371
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccc(F)cc2)=[N+]([O-])[C@@](C)(C(=O)c2ccccc2)N1O
InChIInChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3/t12-,18+/m1/s1
InChIKeyFYCWPWVYFWSEQI-XIKOKIGWSA-N
XLogP2.82
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218357
2-[(2-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218359
(5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl)-phenylmethanone
CID 16285724
2-(4-Fluorophenyl)-4-hydroxy-3,3-dimethyl-1,4-diazaspiro[4.5]dec-1-en-6-one 1-oxide
CID 3790296
2-benzoyl-4-(4-fluorophenyl)-1-hydroxy-2,5-dimethyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
CID 5044042
1-[2-(4-Fluorophenyl)-6-methyl-3,5,6,8a-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanone
CID 91521284
(5S)-3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
CID 1569239
(5R)-3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
CID 1569242
1-(4-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide
CID 2842355
1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide
CID 2842356
1-(4-fluorophenyl)-N-(2-hydroxyimino-2-phenylethyl)-1-oxopropan-2-imine oxide
CID 4888813
1-(4-fluorophenyl)-N-[(2Z)-2-hydroxyimino-2-phenylethyl]-1-oxopropan-2-imine oxide
CID 6224734

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The IUPAC name of [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone (CID 7066371) is [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone is C[C@@H]1C(c2ccc(F)cc2)=[N+]([O-])[C@@](C)(C(=O)c2ccccc2)N1O.
What is the InChIKey of [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
The InChIKey is FYCWPWVYFWSEQI-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-12-16(13-8-10-15(19)11-9-13)21(24)18(2,20(12)23)17(22)14-6-4-3-5-7-14/h3-12,23H,1-2H3/t12-,18+/m1/s1.
What are the key properties of [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone?
[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone has a molecular weight of 328.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]-phenylmethanone is sourced from PubChem (CID 7066371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).