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Molecule
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
Identifiers
CAS Registry Number
1282512-48-4
SMILES
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=N)O)c4)cc2OCC3)n(C(C)C)n1
InChI Key
BEUQXVWXFDOSAQ-UHFFFAOYSA-N
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)
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- Synonym
- 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- Synonym
- 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 Synonym
- GDC 0032 Synonym
- RG 7604 Synonym
- Taselisib Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.54 g/mol | CAS Common Chemistry |
| 460.54200000000026 g/mol | RDKit | |
| 460.542 g/mol | RDKit | |
| 463.566 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.66000000000001 Ų | RDKit |
| 119.66 Ų | RDKit | |
| 126.24 Ų | chempirical lib | |
| LogP | 4.224190000000002 | RDKit |
| 4.2242 | RDKit | |
| Molar Refractivity | 128.19450000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 460.233522136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 460.54 g/mol. Edit any field — others recompute live.
