Metabolite Olaparib M12 metabolite

Name
Olaparib M12 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 448.454
Monoisotopic: 448.154683335
Chemical Formula
C24H21FN4O4
InChI Key
TZIGSMQSELEWLJ-UHFFFAOYSA-N
InChI
InChI=1S/C24H21FN4O4/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/h1-4,7-8,13-14H,5-6,9-12H2,(H,27,31)
IUPAC Name
4-[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzoyl]-1,2-dihydrophthalazin-1-one
SMILES
FC1=CC=C(C=C1C(=O)N1CCN(CC1)C(=O)C1CC1)C(=O)C1=NNC(=O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2000900000-5fbe47591b14d1e79e93
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1000900000-fa3d43f2d990c00ac85c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0043900000-e7cd46715f113c357907
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-4101900000-8bc7cab9213c46582ffc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00rt-3527900000-aad4df30ddd58d723425
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016v-5818900000-6ae6e89d16ef1508068e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.98729
predicted
DeepCCS 1.0 (2019)
[M+H]+206.37215
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.43845
predicted
DeepCCS 1.0 (2019)
ChemSpider
107440884
Predicted Properties
PropertyValueSource
Water Solubility0.0614 mg/mLALOGPS
logP2.56ALOGPS
logP1.84Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.74Chemaxon
pKa (Strongest Basic)-0.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.15 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity118.42 m3·mol-1Chemaxon
Polarizability44.87 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon