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Delamanid
CAS: 681492-22-8 | C25H25F3N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
681492-22-8
Molecular Formula:
C25H25F3N4O6
Molecular Mass:
534.49 g/mol
Names and Synonyms:
Delamanid
Imidazo[2,1-b]oxazole, 2,3-dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]-, (2R)-
(2R)-2,3-Dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]imidazo[2,1-b]oxazole
OPC 67683
Delamanid
(2R)-2-Methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Deltyba
Identifiers:
SMILES:
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChI:
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
Key Properties
Melting Point
195-196 °C @ Solvent: Ethyl acetate, Isopropanol
CAS Common Chemistry
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 | 534.49 g/mol | CAS Common Chemistry |
| 534.4910000000002 g/mol | RDKit | |
| 534.17261918 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1N=C2OC(C)(COC3=CC=C(C=C3)N4CCC(OC5=CC=C(OC(F)(F)F)C=C5)CC4)CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDAOLTSRNUSPPH-XMMPIXPASA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C @ Solvent: Ethyl acetate, Isopropanol | CAS Common Chemistry |
| Name | Delamanid | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.12 Ų | RDKit |
| LogP | 4.967800000000004 | RDKit |
| Molar Refractivity | 128.83940000000004 | RDKit |
