2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one

C23H23F2NO2 — CID 163382484

IUPAC2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
SMILESCC(C)(O)[C@H](C1CC1)N1Cc2cccc(/C=C/c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C23H23F2NO2/c1-23(2,28)21(16-8-9-16)26-13-17-5-3-4-15(20(17)22(26)27)7-6-14-10-11-18(24)12-19(14)25/h3-7,10-12,16,21,28H,8-9,13H2,1-2H3/b7-6+/t21-/m0/s1
InChIKeyIWZOKFWUPVJZKL-BXKJMJEDSA-N
MW383.44 g/mol
LogP4.64
Rot. Bonds5

About 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one (PubChem CID 163382484) has the molecular formula C23H23F2NO2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
PubChem CID163382484
Molecular FormulaC23H23F2NO2
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
SMILESCC(C)(O)[C@H](C1CC1)N1Cc2cccc(/C=C/c3ccc(F)cc3F)c2C1=O
InChIInChI=1S/C23H23F2NO2/c1-23(2,28)21(16-8-9-16)26-13-17-5-3-4-15(20(17)22(26)27)7-6-14-10-11-18(24)12-19(14)25/h3-7,10-12,16,21,28H,8-9,13H2,1-2H3/b7-6+/t21-/m0/s1
InChIKeyIWZOKFWUPVJZKL-BXKJMJEDSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-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

4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
3-(2,4-difluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2768470
(R)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione
CID 464986
4,5,6,7-Tetrafluoro-2-(1-phenylethyl)isoindole-1,3-dione
CID 499999
2-(1-Benzyl-2-hydroxyethyl)-1-isoindolinone
CID 3749329
WO2022115301, Example 25
CID 163382356
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-3H-isoindol-1-one
CID 163382038
WO2022115301, Example 4
CID 166178066
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 44328935
4,5,6,7-tetrafluoro-2-[(1R)-1-phenylpropyl]isoindole-1,3-dione
CID 44328936
1-(2,6-Difluorobenzoyl)-2-(2-methylphenyl)pyrrolidine
CID 50747371
6-fluoro-7-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-[(2S)-1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl]-3H-isoindol-1-one
CID 172441530

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one (CID 163382484) is 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one is CC(C)(O)[C@H](C1CC1)N1Cc2cccc(/C=C/c3ccc(F)cc3F)c2C1=O.
What is the InChIKey of 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one?
The InChIKey is IWZOKFWUPVJZKL-BXKJMJEDSA-N. The full InChI is InChI=1S/C23H23F2NO2/c1-23(2,28)21(16-8-9-16)26-13-17-5-3-4-15(20(17)22(26)27)7-6-14-10-11-18(24)12-19(14)25/h3-7,10-12,16,21,28H,8-9,13H2,1-2H3/b7-6+/t21-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one has a molecular weight of 383.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 163382484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).