Metabolite Aripiprazole unnamed metabolite 7

Name
Aripiprazole unnamed metabolite 7
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 464.39
Monoisotopic: 463.1429471
Chemical Formula
C23H27Cl2N3O3
InChI Key
ANUISDKMSVXQOY-UHFFFAOYSA-N
InChI
InChI=1S/C23H27Cl2N3O3/c24-17-4-3-5-19(23(17)25)28-11-9-27(10-12-28)8-1-2-13-31-21-15-18-16(14-20(21)29)6-7-22(30)26-18/h3-5,14-15,29H,1-2,6-13H2,(H,26,30)
IUPAC Name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-6-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
SMILES
OC1=CC2=C(NC(=O)CC2)C=C1OCCCCN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-b4bae8529360e31200e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0100900000-e6aeaf245c47286e6605
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0010900000-7d44acd1b0ca52603054
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1011900000-55fb1fec9a154af45636
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0890200000-a78d002b73f9bda7ebef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-1931300000-d4b2b3a3a7120f8896a6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.56985
predicted
DeepCCS 1.0 (2019)
[M+H]+199.92784
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.67465
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0464 mg/mLALOGPS
logP4.9ALOGPS
logP4.6Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.84Chemaxon
pKa (Strongest Basic)7.44Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area65.04 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity126.32 m3·mol-1Chemaxon
Polarizability50.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon