2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H23F2N3O2 — CID 87800697

IUPAC2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC1CCN(C/C(=N\O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F2N3O2/c23-17-5-6-19(20(24)11-17)21(25-29)14-26-9-7-15(8-10-26)12-27-13-16-3-1-2-4-18(16)22(27)28/h1-6,11,15,29H,7-10,12-14H2/b25-21+
InChIKeySGLFDODGPTXOJE-NJNXFGOHSA-N
MW399.44 g/mol
LogP3.51
Rot. Bonds5

About 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 87800697) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID87800697
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC1CCN(C/C(=N\O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H23F2N3O2/c23-17-5-6-19(20(24)11-17)21(25-29)14-26-9-7-15(8-10-26)12-27-13-16-3-1-2-4-18(16)22(27)28/h1-6,11,15,29H,7-10,12-14H2/b25-21+
InChIKeySGLFDODGPTXOJE-NJNXFGOHSA-N
XLogP3.51
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.51
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'}

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Related Compounds

2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078206
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000
2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078142
but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69371267
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
5-fluoro-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078262
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
CID 21078139
[2-(4-fluorophenyl)-1-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]propan-2-yl] propanoate
CID 129062513
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 87800697) is 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CC1CCN(C/C(=N\O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is SGLFDODGPTXOJE-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-17-5-6-19(20(24)11-17)21(25-29)14-26-9-7-15(8-10-26)12-27-13-16-3-1-2-4-18(16)22(27)28/h1-6,11,15,29H,7-10,12-14H2/b25-21+.
What are the key properties of 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 399.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 87800697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).