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Molecule
2-[[(5S)-2-Oxo-3-[4-(3-Oxo-4-Morpholinyl)Phenyl]-5-Oxazolidinyl]Methyl]-1H-Isoindole-1,3(2H)-Dione
CAS: 446292-08-6 · C22H19N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446292-08-6
- Molecular Formula
- C22H19N3O6
- Molecular Mass
- 421.41 g/mol
Identifiers
CAS Registry Number
446292-08-6
SMILES
O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChI Key
KUQNYAUTIWQAKY-MRXNPFEDSA-N
InChI
InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2/t16-/m1/s1
Names and Synonyms
- 2-[[(5S)-2-Oxo-3-[4-(3-Oxo-4-Morpholinyl)Phenyl]-5-Oxazolidinyl]Methyl]-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]- Synonym
- 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione Synonym
- 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]-1H-isoindole-1,3(2H)-dione Synonym
- (S)-2-((2-Oxo-3-(4-(3-oxomorpholino)phenyl)oxazolidin-5-yl)methyl)isoindoline-1,3-dione Synonym
- 2-([(5S)-2-Oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl)-1H-isoindole-1,3(2H)-dione Synonym
- 2-[[(5S)-2-Oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.41 g/mol | CAS Common Chemistry |
| 421.4090000000002 g/mol | RDKit | |
| 421.409 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CN2C(=O)C=3C=CC=CC3C2=O)CN1C4=CC=C(C=C4)N5C(=O)COCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C22H19N3O6/c26-19-13-30-10-9-23(19)14-5-7-15(8-6-14)24-11-16(31-22(24)29)12-25-20(27)17-3-1-2-4-18(17)21(25)28/h1-8,16H,9-13H2/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUQNYAUTIWQAKY-MRXNPFEDSA-N | CAS Common Chemistry |
| Name | 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.46 Ų | RDKit |
| 95.77 Ų | chempirical lib | |
| LogP | 1.6712 | RDKit |
| Molar Refractivity | 109.03800000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 421.1273853279999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 421.41 g/mol. Edit any field — others recompute live.
