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Cabozantinib
CAS: 849217-68-1 | C28H24FN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
849217-68-1
Molecular Formula:
C28H24FN3O5
Molecular Mass:
501.51 g/mol
Names and Synonyms:
Cabozantinib
1,1-Cyclopropanedicarboxamide, N′-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-
1,1-Cyclopropanedicarboxamide, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)-
N′-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide
Cabozantinib
BMS 907351
Cabometyx
1-N-[4-(6,7-Dimethoxyquinolin-4-yl)oxyphenyl]-1-N′-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
XL 184
Identifiers:
SMILES:
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChI:
InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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 | 501.51 g/mol | CAS Common Chemistry |
| 501.51400000000024 g/mol | RDKit | |
| 501.169999088 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1)C2(C(=O)NC3=CC=C(OC=4C=CN=C5C=C(OC)C(OC)=CC54)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) | CAS Common Chemistry |
| InChI Key | InChIKey=ONIQOQHATWINJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cabozantinib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 98.78000000000002 Ų | RDKit |
| LogP | 5.5408000000000035 | RDKit |
| Molar Refractivity | 136.6893999999999 | RDKit |
