Metabolite dehydro-aripiprazole

Name
dehydro-aripiprazole
Description
Not Available
Structure
Synonyms
Not Available
UNII
2S514OZH3B
CAS number
Not Available
Weight
Average: 446.37
Monoisotopic: 445.1323825
Chemical Formula
C23H25Cl2N3O2
InChI Key
CDONPRYEWWPREK-UHFFFAOYSA-N
InChI
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)
IUPAC Name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=CC(=O)N4)C=C3)CC2)=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-2566d08ff435e1b88664
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0030900000-22a5006d79a3673953b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0010900000-4f11646656f4454519c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-1052900000-9604e9c772e0185d4e03
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-2190100000-15764509e2f1fa9febdb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-1940400000-d18e57969b37524915a9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.1505
predicted
DeepCCS 1.0 (2019)
[M+H]+201.5281
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.16951
predicted
DeepCCS 1.0 (2019)
ChemSpider
8290042
BindingDB
50395554
ChEMBL
CHEMBL161792
ZINC
ZINC000003775469
Predicted Properties
PropertyValueSource
Water Solubility0.006 mg/mLALOGPS
logP5.19ALOGPS
logP4.98Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.56Chemaxon
pKa (Strongest Basic)7.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area44.81 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity125.43 m3·mol-1Chemaxon
Polarizability48.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon