2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
Basic information
- CAS
359625-79-9- Standard SMILES
O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1- InChIKey
RNRYULFRLCBRQS-UHFFFAOYSA-N- Molecular formula
- C22H23FN2O2
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.17435614
Overview
Roluperidone has been used in trials studying the treatment of Schizophrenia.
Names & identifiers
- Preferred name
- 2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
- IUPAC
- 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
- English name
- MIN-101
- Molecular formula
- C22H23FN2O2
- Molecular weight
- 366.43
Names & synonyms
Roluperidone359625-79-9MIN-101 FREE BASERoluperidona4P31I0M3BFDTXSID101895121H-Isoindol-1-one, 2-((1-(2-(4-fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-oneroluperidonum2-((1-(2-(4-FLUOROPHENYL)-2-OXOETHYL)PIPERIDIN-4-YL)METHYL)-2,3-DIHYDRO-1H-ISOINDOL-1-ONE2-[[1-[2-(4-Fluorophenyl)-2-oxoethyl]-4-piperidinyl]methyl]-2,3-dihydro-1H-isoindol-1-one
Show more names
MT210MT-210MT 210Roluperidone (MIN101)CYR-101(Roluperidone)Roluperidone (CYR-101)Roluperidone, 10 mM in DMSO
RefChem:883690DTXCID70112003CYR-101MIN-1012-((1-(2-(4-fluorophenyl)-2-oxoethyl)piperidin-4-yl)methyl)isoindolin-1-oneMFCD285028262-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-oneCYR101
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 538
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 33.33 · DMSO:33.33(Max Conc. mg/mL);90.96(Max Conc. mM)
- form
- A solid
- color
- White to yellow
- InChI
- InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
- InChIKey
- RNRYULFRLCBRQS-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)CN1CC1CCN(CC(C2=CC=C(F)C=C2)=O)CC1
- FDA UNII
- 4 P31I0M3BF · 4P31I0M3BF
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H320
- Precautionary statements
- 312 · P312-P264-P305+P351+P338-P337+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H303-H320
- Precautionary statements
- P312-P264-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesRoluperidone (CYR-101) is a novel cyclic amide derivative that has high equipotent affinities for 5-HT2A and sigma-2 receptors (Ki of 7.53 nM and 8.19 nM for 5-HT2A and sigma-2, respectively).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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