5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C20H22BrFN2O2 — CID 86661032

IUPAC5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(Br)cc2F)C2CCCC2)=N\O)ccc1=O
InChIInChI=1S/C20H22BrFN2O2/c1-24-12-14(6-9-20(24)25)19(23-26)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17,26H,2-5,11H2,1H3/b23-19-
InChIKeyLTSCEFXURHVBKW-NMWGTECJSA-N
MW421.31 g/mol
LogP4.83
Rot. Bonds5

About 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 86661032) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID86661032
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(Br)cc2F)C2CCCC2)=N\O)ccc1=O
InChIInChI=1S/C20H22BrFN2O2/c1-24-12-14(6-9-20(24)25)19(23-26)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17,26H,2-5,11H2,1H3/b23-19-
InChIKeyLTSCEFXURHVBKW-NMWGTECJSA-N
XLogP4.83
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one 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

5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043399
5-[C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671418
(R)-(4-bromo-2-fluorophenyl)-cyclopentylmethanol
CID 96691275
5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671583
(R)-(4-bromo-2-fluorophenyl)-cyclohexylmethanol
CID 97027176
5-[(E)-C-[2-(4-bromophenyl)-2-(2,4-difluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-iodopropyl]pyridin-2-one
CID 172940468
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661135
5-[C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671633
(2S)-2-(4-bromo-2-fluorophenyl)-2-cyclopentylacetic acid
CID 125466606
5-[3-(4-bromophenyl)-3-cyclobutyl-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123320145
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 86661032) is 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccc(Br)cc2F)C2CCCC2)=N\O)ccc1=O.
What is the InChIKey of 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is LTSCEFXURHVBKW-NMWGTECJSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-24-12-14(6-9-20(24)25)19(23-26)11-17(13-4-2-3-5-13)16-8-7-15(21)10-18(16)22/h6-10,12-13,17,26H,2-5,11H2,1H3/b23-19-.
What are the key properties of 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 421.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 86661032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).