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Nebivolol
CAS: 118457-14-0 | C22H25F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118457-14-0
Molecular Formula:
C22H25F2NO4
Molecular Mass:
405.44 g/mol
Names and Synonyms:
Nebivolol
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, (αR,α′R,2R,2′S)-rel-
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, [2R*[R*[R*(S*)]]]-(±)-
rel-(αR,α′R,2R,2′S)-α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]
dl-Nebivolol
(±)-Nebivolol
R 065824
Nebivolol
2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, [2R*[R*[R*(S*)]]]-
Nobiten
(±)-[2R*(1S*5S*(S*))]-α,α′-[Iminobis(methylene)bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)
Bystolic
Vasoxen
Identifiers:
SMILES:
O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChI:
InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/s2
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 | 405.44 g/mol | CAS Common Chemistry |
| 405.44100000000014 g/mol | RDKit | |
| 405.17516472 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C2OC(CCC2=C1)C(O)CNCC(O)C3OC4=CC=C(F)C=C4CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOHIRBRYDXPAMZ-BAICYHKCNA-N | CAS Common Chemistry |
| Name | Nebivolol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 2.363600000000001 | RDKit |
| Molar Refractivity | 103.15730000000003 | RDKit |
