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Molecule
Olaparib
CAS: 763113-22-0 · C24H23FN4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 763113-22-0
- Molecular Formula
- C24H23FN4O3
- Molecular Mass
- 434.47 g/mol
Identifiers
CAS Registry Number
763113-22-0
SMILES
O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChI Key
FDLYAMZZIXQODN-UHFFFAOYSA-N
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)
Names and Synonyms
- Olaparib Synonym
- 1(2H)-Phthalazinone, 4-[[3-[[4-(cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]- Synonym
- Piperazine, 1-(cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]- Synonym
- 4-[[3-[[4-(Cyclopropylcarbonyl)-1-piperazinyl]carbonyl]-4-fluorophenyl]methyl]-1(2H)-phthalazinone Synonym
- Olaparib Synonym
- KU 59436 Synonym
- AZD 2281 Synonym
- KU 0059436 Synonym
- 4-(3-(4-(Cyclopropanecarbonyl)piperazine-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one Synonym
- Lynparza Synonym
- AZD2281 Synonym
- AZD-2281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.47 g/mol | CAS Common Chemistry |
| 434.47100000000034 g/mol | RDKit | |
| 434.471 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 |
| 85.11 Ų | chempirical lib | |
| LogP | 2.7597000000000014 | RDKit |
| 2.7597 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 115.61630000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 434.17541881600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 434.47 g/mol. Edit any field — others recompute live.
