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Molecule
Delamanid
CAS: 681492-22-8 · C25H25F3N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 681492-22-8
- Molecular Formula
- C25H25F3N4O6
- Molecular Mass
- 534.49 g/mol
Identifiers
CAS Registry Number
681492-22-8
SMILES
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChI Key
XDAOLTSRNUSPPH-XMMPIXPASA-N
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
Names and Synonyms
- Delamanid Common Name
- Imidazo[2,1-b]oxazole, 2,3-dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]-, (2R)- Synonym
- (2R)-2,3-Dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]imidazo[2,1-b]oxazole Synonym
- OPC 67683 Synonym
- Delamanid Synonym
- (2R)-2-Methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole Synonym
- Deltyba Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.49 g/mol | CAS Common Chemistry |
| 534.4910000000002 g/mol | RDKit | |
| 534.491 g/mol | RDKit | |
| 535.499 g/mol | chempirical lib | |
| 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 |
| 8 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.12 Ų | RDKit |
| 102.59 Ų | chempirical lib | |
| LogP | 4.967800000000004 | RDKit |
| 4.9678 | RDKit | |
| Molar Refractivity | 128.83940000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 534.17261918 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 534.49 g/mol. Edit any field — others recompute live.
