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Molecule
Cabozantinib
CAS: 849217-68-1 · C28H24FN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 849217-68-1
- Molecular Formula
- C28H24FN3O5
- Molecular Mass
- 501.51 g/mol
Identifiers
CAS Registry Number
849217-68-1
SMILES
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChI Key
ONIQOQHATWINJY-UHFFFAOYSA-N
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)
Names and Synonyms
- Cabozantinib Common Name
- 1,1-Cyclopropanedicarboxamide, N′-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)- Synonym
- 1,1-Cyclopropanedicarboxamide, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-N′-(4-fluorophenyl)- Synonym
- N′-[4-[(6,7-Dimethoxy-4-quinolinyl)oxy]phenyl]-N-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide Synonym
- Cabozantinib Synonym
- BMS 907351 Synonym
- Cabometyx Synonym
- 1-N-[4-(6,7-Dimethoxyquinolin-4-yl)oxyphenyl]-1-N′-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide Synonym
- XL 184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.51 g/mol | CAS Common Chemistry |
| 501.51400000000024 g/mol | RDKit | |
| 501.514 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 |
| 98.78 Ų | RDKit | |
| 98.25 Ų | chempirical lib | |
| LogP | 5.5408000000000035 | RDKit |
| 5.5408 | RDKit | |
| Molar Refractivity | 136.6893999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1786 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 501.169999088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 501.51 g/mol. Edit any field — others recompute live.
