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Olaparib
CAS: 763113-22-0 | C24H23FN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
763113-22-0
Molecular Formula:
C24H23FN4O3
Molecular Mass:
434.47 g/mol
Names and Synonyms:
Olaparib
1(2H)-Phthalazinone, 4-[[3-[[4-(cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-
Piperazine, 1-(cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]-
4-[[3-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-1(2H)-phthalazinone
Olaparib
KU 59436
AZD 2281
KU 0059436
4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one
Lynparza
AZD2281
AZD-2281
Identifiers:
SMILES:
O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChI:
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.47 g/mol | CAS Common Chemistry |
| 434.47100000000034 g/mol | RDKit | |
| 434.17541881600005 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(C=2C=CC=CC12)CC3=CC=C(F)C(=C3)C(=O)N4CCN(C(=O)C5CC5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | CAS Common Chemistry |
| InChI Key | InChIKey=FDLYAMZZIXQODN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Olaparib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.63 Ų | RDKit |
| LogP | 2.7597000000000014 | RDKit |
| Molar Refractivity | 115.61630000000004 | RDKit |
