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Talazoparib
CAS: 1207456-01-6 | C19H14F2N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1207456-01-6
Molecular Formula:
C19H14F2N6O
Molecular Mass:
380.36 g/mol
Names and Synonyms:
Talazoparib
3H-Pyrido[4,3,2-de]phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-, (8S,9R)-
(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(1-methyl-1H-1,2,4-triazol-5-yl)-3H-pyrido[4,3,2-de]phthalazin-3-one
Talazoparib
BMN 673
Talzenna
Identifiers:
SMILES:
Cn1ncnc1[C@H]1c2nnc(O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChI:
InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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 | 380.36 g/mol | CAS Common Chemistry |
| 380.35800000000006 g/mol | RDKit | |
| 380.119715508 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C2C=3C(=CC(F)=CC13)NC(C4=CC=C(F)C=C4)C2C5=NC=NN5C | CAS Common Chemistry |
| InChI | InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HWGQMRYQVZSGDQ-HZPDHXFCSA-N | CAS Common Chemistry |
| Name | Talazoparib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 88.75 Ų | RDKit |
| LogP | 3.040800000000001 | RDKit |
| Molar Refractivity | 96.77050000000001 | RDKit |
