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Molecule
Brivanib
CAS: 649735-46-6 · C19H19FN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 649735-46-6
- Molecular Formula
- C19H19FN4O3
- Molecular Mass
- 370.38 g/mol
Identifiers
CAS Registry Number
649735-46-6
SMILES
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChI Key
WCWUXEGQKLTGDX-LLVKDONJSA-N
InChI
InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
Names and Synonyms
- Brivanib Synonym
- 2-Propanol, 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-, (2R)- Synonym
- (2R)-1-[[4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy]-2-propanol Synonym
- BMS 540215 Synonym
- Brivanib Synonym
- (2R)-1-[4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.38 g/mol | CAS Common Chemistry |
| 370.3840000000001 g/mol | RDKit | |
| 370.384 g/mol | RDKit | |
| 371.392 g/mol | chempirical lib | |
| Canonical SMILES | FC1=C(OC2=NC=NN3C=C(OCC(O)C)C(=C23)C)C=CC=4NC(=CC14)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCWUXEGQKLTGDX-LLVKDONJSA-N | CAS Common Chemistry |
| Name | Brivanib | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 84.67000000000002 Ų | RDKit |
| 84.67 Ų | RDKit | |
| 87.44 Ų | chempirical lib | |
| LogP | 3.518440000000002 | RDKit |
| 3.5184 | RDKit | |
| Molar Refractivity | 97.96750000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 370.14411868800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 370.38 g/mol. Edit any field — others recompute live.
