Metabolite Olaparib M10 metabolite

Name
Olaparib M10 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 450.47
Monoisotopic: 450.1703334
Chemical Formula
C24H23FN4O4
InChI Key
ZXEUVLDIXBFJCR-UHFFFAOYSA-N
InChI
InChI=1S/C24H23FN4O4/c25-19-8-7-15(21(30)20-16-3-1-2-4-17(16)22(31)27-26-20)13-18(19)24(33)29-11-9-28(10-12-29)23(32)14-5-6-14/h1-4,7-8,13-14,21,30H,5-6,9-12H2,(H,27,31)
IUPAC Name
4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl](hydroxy)methyl}-1,2-dihydrophthalazin-1-one
SMILES
OC(C1=CC=C(F)C(=C1)C(=O)N1CCN(CC1)C(=O)C1CC1)C1=NNC(=O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-02bf201023055cf80967
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0000900000-2dc944120d236c30b2d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0012900000-d08e3558ee4f6362f24c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yj-2121900000-4db1ec1200598460d1cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0726900000-b4dcfe9a4210ce3dd406
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01oy-9728500000-b272f57819d2fa1d5664
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.72641
predicted
DeepCCS 1.0 (2019)
[M+H]+205.12198
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.0345
predicted
DeepCCS 1.0 (2019)
ChemSpider
107436521
Predicted Properties
PropertyValueSource
Water Solubility0.101 mg/mLALOGPS
logP2.26ALOGPS
logP1.25Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.88Chemaxon
pKa (Strongest Basic)-0.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area102.31 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity118.87 m3·mol-1Chemaxon
Polarizability45.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon