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Molecule
7-(3,5-Dimethyl-4-Isoxazolyl)-1,3-Dihydro-8-Methoxy-1-[(1R)-1-(2-Pyridinyl)Ethyl]-2H-Imidazo[4,5-C]Quinolin-2-One
CAS: 1300031-49-5 · C23H21N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1300031-49-5
- Molecular Formula
- C23H21N5O3
- Molecular Mass
- 415.45 g/mol
Identifiers
CAS Registry Number
1300031-49-5
SMILES
COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(O)n([C@H](C)c3ccccn3)c12
InChI Key
VUVUVNZRUGEAHB-CYBMUJFWSA-N
InChI
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
Names and Synonyms
- 7-(3,5-Dimethyl-4-Isoxazolyl)-1,3-Dihydro-8-Methoxy-1-[(1R)-1-(2-Pyridinyl)Ethyl]-2H-Imidazo[4,5-C]Quinolin-2-One Systematic Name
- 2H-Imidazo[4,5-c]quinolin-2-one, 7-(3,5-dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]- Synonym
- 7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one Synonym
- I-BET 151 Synonym
- GSK 1210151A Synonym
- GSK1210151 Synonym
- 1-BET 151 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.45 g/mol | CAS Common Chemistry |
| 415.4530000000001 g/mol | RDKit | |
| 415.453 g/mol | RDKit | |
| 417.469 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CN=C3C=C(C(OC)=CC3=C2N1C(C4=NC=CC=C4)C)C=5C(=NOC5C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUVUVNZRUGEAHB-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | 7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 99.09000000000002 Ų | RDKit |
| 99.09 Ų | RDKit | |
| 100.13 Ų | chempirical lib | |
| LogP | 4.574840000000003 | RDKit |
| 4.5748 | RDKit | |
| Molar Refractivity | 116.2718 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| Exact Mass | 415.1644395320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 415.45 g/mol. Edit any field — others recompute live.
