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Zolmitriptan
CAS: 139264-17-8 | C16H21N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139264-17-8
Molecular Formula:
C16H21N3O2
Molecular Mass:
287.36 g/mol
Names and Synonyms:
Zolmitriptan
2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (4S)-
2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (S)-
(4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-2-oxazolidinone
Zolmitriptan
311C90
(S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-2-oxazolidinone
BW 311C90
Zomig
Asco Top
(4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]oxazolidin-2-one
Xolnox
Zominat
Zipton
No-migraine Z
Amigrawest
(4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
2-Oxazolidinone 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-, (4S)-
Identifiers:
SMILES:
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(O)=N3)cc12
InChI:
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/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 | 287.36 g/mol | CAS Common Chemistry |
| 287.363 g/mol | RDKit | |
| 287.163376912 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(N1)CC=2C=CC=3NC=C(C3C2)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Zolmitriptan | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.85 Ų | RDKit |
| LogP | 2.1273 | RDKit |
| Molar Refractivity | 84.06450000000004 | RDKit |
