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Molecule
Capmatinib
CAS: 1029712-80-8 · C23H17FN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1029712-80-8
- Molecular Formula
- C23H17FN6O
- Molecular Mass
- 412.43 g/mol
Identifiers
CAS Registry Number
1029712-80-8
SMILES
CN=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChI Key
LIOLIMKSCNQPLV-UHFFFAOYSA-N
InChI
InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
Names and Synonyms
- Capmatinib Synonym
- Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]- Synonym
- 2-Fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide Synonym
- 2-Fluoro-N-methyl-4-[7-[(quinolin-6-yl)methyl]imidazo[1,2-b]-[1,2,4]triazin-2-yl]benzamide Synonym
- INCB 28060 Synonym
- Capmatinib Synonym
- INC 280 Synonym
- NVP-INC 280NX Synonym
- Tabrecta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.43 g/mol | CAS Common Chemistry |
| 412.42800000000005 g/mol | RDKit | |
| 412.428 g/mol | RDKit | |
| 413.436 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)C=1C=CC(=CC1F)C2=NN3C(N=C2)=NC=C3CC4=CC=C5N=CC=CC5=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) | CAS Common Chemistry |
| InChI Key | InChIKey=LIOLIMKSCNQPLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Capmatinib | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 88.56 Ų | RDKit |
| 93.7 Ų | chempirical lib | |
| LogP | 4.003800000000002 | RDKit |
| 4.0038 | RDKit | |
| Molar Refractivity | 115.81480000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.087 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 412.1447873840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 412.43 g/mol. Edit any field — others recompute live.
