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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
Names and Synonyms:
Capmatinib
Benzamide, 2-fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-
2-Fluoro-N-methyl-4-[7-(6-quinolinylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
2-Fluoro-N-methyl-4-[7-[(quinolin-6-yl)methyl]imidazo[1,2-b]-[1,2,4]triazin-2-yl]benzamide
INCB 28060
Capmatinib
INC 280
NVP-INC 280NX
Tabrecta
Identifiers:
SMILES:
CN=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 412.43 g/mol | CAS Common Chemistry |
| 412.42800000000005 g/mol | RDKit | |
| 412.1447873840001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 88.56 Ų | RDKit |
| LogP | 4.003800000000002 | RDKit |
| Molar Refractivity | 115.81480000000002 | RDKit |
