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Isavuconazole
CAS: 241479-67-4 | C22H17F2N5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
241479-67-4
Molecular Formula:
C22H17F2N5OS
Molecular Mass:
437.48 g/mol
Names and Synonyms:
Isavuconazole
Benzonitrile, 4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-
4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile
1-[(2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole
RO 0094815
(2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
BAL 4815
Isavuconazole
Identifiers:
SMILES:
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI:
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
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 | 437.48 g/mol | CAS Common Chemistry |
| 437.4750000000001 g/mol | RDKit | |
| 437.1121876040001 g/mol | RDKit | |
| 437.475 g/mol | RDKit | |
| 527.31 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C=2N=C(SC2)C(C)C(O)(C3=CC(F)=CC=C3F)CN4N=CN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDFOUSQFMYRUQK-RCDICMHDSA-N | CAS Common Chemistry |
| Name | Isavuconazole | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| 30 | chempirical lib | |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 6 | RDKit |
| 7 | chempirical lib | |
| Aromatic Ring Count | 4 | RDKit |
| 3 | chempirical lib | |
| Topological Polar Surface Area | 87.61999999999999 Ų | RDKit |
| 87.62 Ų | RDKit | |
| 80.98 Ų | chempirical lib | |
| LogP | 4.242980000000002 | RDKit |
| 4.243 | RDKit | |
| 2.48 | chempirical lib | |
| Molar Refractivity | 110.95680000000003 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.24 | chempirical lib |
Related Molecules
Other compounds with formula C22H17F2N5OS
