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Molecule
Omecamtiv Mecarbil
CAS: 873697-71-3 · C20H24FN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873697-71-3
- Molecular Formula
- C20H24FN5O3
- Molecular Mass
- 401.44 g/mol
Identifiers
CAS Registry Number
873697-71-3
SMILES
COC(=O)N1CCN(Cc2cccc(NC(O)=Nc3ccc(C)nc3)c2F)CC1
InChI Key
RFUBTTPMWSKEIW-UHFFFAOYSA-N
InChI
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
Names and Synonyms
- Omecamtiv Mecarbil Common Name
- 1-Piperazinecarboxylic acid, 4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]carbonyl]amino]phenyl]methyl]-, methyl ester Synonym
- Omecamtiv mecarbil Synonym
- CK 1827452 Synonym
- Methyl 4-[[2-fluoro-3-[N′-(6-methylpyridin-3-yl)ureido]phenyl]methyl]piperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.44 g/mol | CAS Common Chemistry |
| 401.44200000000023 g/mol | RDKit | |
| 401.442 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)N1CCN(CC=2C=CC=C(NC(=O)NC3=CN=C(C=C3)C)C2F)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=RFUBTTPMWSKEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Omecamtiv mecarbil | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.29 Ų | RDKit |
| 89.3 Ų | chempirical lib | |
| LogP | 3.0707200000000014 | RDKit |
| 3.0707 | RDKit | |
| Molar Refractivity | 107.97550000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 401.186317848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 401.44 g/mol. Edit any field — others recompute live.
