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Molecule
Foretinib
CAS: 849217-64-7 · C34H34F2N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 849217-64-7
- Molecular Formula
- C34H34F2N4O6
- Molecular Mass
- 632.66 g/mol
Identifiers
CAS Registry Number
849217-64-7
SMILES
COc1cc2c(Oc3ccc(N=C(O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChI Key
CXQHYVUVSFXTMY-UHFFFAOYSA-N
InChI
InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
Names and Synonyms
- Foretinib Common Name
- 1,1-Cyclopropanedicarboxamide, N-[3-fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N′-(4-fluorophenyl)- Synonym
- N-[3-Fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N′-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide Synonym
- N-[3-Fluoro-4-[[6-(methyloxy)-7-[[3-(morpholin-4-yl)propyl]oxy]quinolin-4-yl]oxy]phenyl]-N′-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide Synonym
- GSK 1363089G Synonym
- Foretinib Synonym
- GSK 1363089 Synonym
- XL 880 Synonym
- EXEL 2880 Synonym
- 1-N′-[3-Fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 632.66 g/mol | CAS Common Chemistry |
| 632.6639999999998 g/mol | RDKit | |
| 632.664 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Foretinib | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1)C2(C(=O)NC3=CC=C(OC=4C=CN=C5C=C(OCCCN6CCOCC6)C(OC)=CC54)C(F)=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) | CAS Common Chemistry |
| InChI Key | InChIKey=CXQHYVUVSFXTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Foretinib | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 114.74000000000001 Ų | RDKit |
| 114.74 Ų | RDKit | |
| 113.98 Ų | chempirical lib | |
| LogP | 6.421900000000006 | RDKit |
| 6.4219 | RDKit | |
| Molar Refractivity | 168.56049999999962 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3235 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 632.244641248 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 = 632.66 g/mol. Edit any field — others recompute live.
