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Molecule
Fg 4592
CAS: 808118-40-3 · C19H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 808118-40-3
- Molecular Formula
- C19H16N2O5
- Molecular Mass
- 352.35 g/mol
Identifiers
CAS Registry Number
808118-40-3
SMILES
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChI Key
YOZBGTLTNGAVFU-UHFFFAOYSA-N
InChI
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Names and Synonyms
- Fg 4592 Synonym
- Glycine, N-[(4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]- Synonym
- N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine Synonym
- [[(4-Hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]amino]acetic acid Synonym
- FG 4592 Synonym
- ASP 1517 Synonym
- Roxadustat Synonym
- (4-Hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)glycine Synonym
- [(4-Hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]glycine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.35 g/mol | CAS Common Chemistry |
| 352.34600000000006 g/mol | RDKit | |
| 352.346 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C=1N=C(C=2C=C(OC=3C=CC=CC3)C=CC2C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=YOZBGTLTNGAVFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | FG 4592 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.75000000000001 Ų | RDKit |
| 108.75 Ų | RDKit | |
| 108.22 Ų | chempirical lib | |
| LogP | 2.8555200000000003 | RDKit |
| 2.8555 | RDKit | |
| Molar Refractivity | 94.62980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 352.105921612 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 = 352.35 g/mol. Edit any field — others recompute live.
