Roluperidone hydrochlorideProduct ingredient for Roluperidone

Name
Roluperidone hydrochloride
Drug Entry
Roluperidone

Roluperidone has been used in trials studying the treatment of Schizophrenia.

Accession Number
DBSALT002798
Structure
Thumb
Synonyms
Roluperidone HCl / Roluperidone hydrochloride dihydrate
External IDs
MIN-101 / MT-210
UNII
WFL7TF8DTP
CAS Number
1937215-88-7
Weight
Average: 438.92
Monoisotopic: 438.1721633
Chemical Formula
C22H28ClFN2O4
InChI Key
NZKANSJXJCILHS-UHFFFAOYSA-N
InChI
InChI=1S/C22H23FN2O2.ClH.2H2O/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;1H;2*1H2
IUPAC Name
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one dihydrate hydrochloride
SMILES
O.O.Cl.FC1=CC=C(C=C1)C(=O)CN1CCC(CN2CC3=CC=CC=C3C2=O)CC1
ChemSpider
19886017
Predicted Properties
PropertyValueSource
Water Solubility0.0826 mg/mLALOGPS
logP2.96ALOGPS
logP2.88ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.19ChemAxon
pKa (Strongest Basic)6.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity103.87 m3·mol-1ChemAxon
Polarizability39.5 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon