N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)-4-fluorobenzamide

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccc(cc1)F)C, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-46149

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000779 | polarimetry (optical rotation measurement)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations