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Rucaparib
CAS: 283173-50-2 | C19H18FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
283173-50-2
Molecular Formula:
C19H18FN3O
Molecular Mass:
323.37 g/mol
Names and Synonyms:
Rucaparib
6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-
6H-Azepino[5,4,3-cd]indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-
8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one
8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one
Rucaparib
Rubraca
Identifiers:
SMILES:
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChI:
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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 | 323.37 g/mol | CAS Common Chemistry |
| 323.371 g/mol | RDKit | |
| 323.143390416 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCC2=C(NC3=CC(F)=CC1=C32)C4=CC=C(C=C4)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=HMABYWSNWIZPAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rucaparib | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.92 Ų | RDKit |
| LogP | 2.979300000000001 | RDKit |
| Molar Refractivity | 92.49360000000003 | RDKit |
