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Molecule
(4S)-6-(4-Chlorophenyl)-N-Ethyl-8-Methoxy-1-Methyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine-4-Acetamide
CAS: 1260907-17-2 · C22H22ClN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1260907-17-2
- Molecular Formula
- C22H22ClN5O2
- Molecular Mass
- 423.90 g/mol
Identifiers
CAS Registry Number
1260907-17-2
SMILES
CCN=C(O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChI Key
AAAQFGUYHFJNHI-SFHVURJKSA-N
InChI
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
Names and Synonyms
- (4S)-6-(4-Chlorophenyl)-N-Ethyl-8-Methoxy-1-Methyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine-4-Acetamide Systematic Name
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-N-ethyl-8-methoxy-1-methyl-, (4S)- Synonym
- (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide Synonym
- GSK 525762A Synonym
- I-BET 762 Synonym
- iBET Synonym
- GSK 525762 Synonym
- Molibresib Synonym
- 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide Synonym
- 2-[(4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.90 g/mol | CAS Common Chemistry |
| 423.90400000000017 g/mol | RDKit | |
| 423.904 g/mol | RDKit | |
| 424.909 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC)CC1N=C(C=2C=CC(Cl)=CC2)C=3C=C(OC)C=CC3N4C(=NN=C41)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AAAQFGUYHFJNHI-SFHVURJKSA-N | CAS Common Chemistry |
| Name | (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 84.89 Ų | RDKit |
| 90.9 Ų | chempirical lib | |
| LogP | 4.496320000000003 | RDKit |
| 4.4963 | RDKit | |
| Molar Refractivity | 117.70180000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 423.14620262400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 423.90 g/mol. Edit any field — others recompute live.
