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1H-Pyrazole-1-Acetamide, 4-[5,6-Dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-Triazol-5-Yl]Imidazo[1,2-D][1,4]Benzoxazepin-9-Yl]-Α,Α-Dimethyl-
CAS: 1282512-48-4 | C24H28N8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1282512-48-4
Molecular Formula:
C24H28N8O2
Molecular Mass:
460.54 g/mol
Names and Synonyms:
1H-Pyrazole-1-Acetamide, 4-[5,6-Dihydro-2-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-Triazol-5-Yl]Imidazo[1,2-D][1,4]Benzoxazepin-9-Yl]-Α,Α-Dimethyl-
1H-Pyrazole-1-acetamide, 4-[5,6-dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]-α,α-dimethyl-
4-[5,6-Dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]-α,α-dimethyl-1H-pyrazole-1-acetamide
GDC 0032
RG 7604
Taselisib
2-Methyl-2-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]propanamide
Identifiers:
SMILES:
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=N)O)c4)cc2OCC3)n(C(C)C)n1
InChI:
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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 | 460.54 g/mol | CAS Common Chemistry |
| 460.54200000000026 g/mol | RDKit | |
| 460.233522136 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(N1N=CC(=C1)C2=CC=C3C(OCCN4C=C(N=C34)C5=NC(=NN5C(C)C)C)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) | CAS Common Chemistry |
| InChI Key | InChIKey=BEUQXVWXFDOSAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-1-acetamide, 4-[5,6-dihydro-2-[3-methyl-1-(1-methylethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-d][1,4]benzoxazepin-9-yl]-α,α-dimethyl- | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.66000000000001 Ų | RDKit |
| LogP | 4.224190000000002 | RDKit |
| Molar Refractivity | 128.19450000000003 | RDKit |
