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Molecule
N-[[2-(6-Benzofuranylcarbonyl)-5,7-Dichloro-1,2,3,4-Tetrahydro-6-Isoquinolinyl]Carbonyl]-3-(Methylsulfonyl)-L-Phenylalanine
CAS: 1025967-78-5 · C29H24Cl2N2O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1025967-78-5
- Molecular Formula
- C29H24Cl2N2O7S
- Molecular Mass
- 615.49 g/mol
Identifiers
CAS Registry Number
1025967-78-5
SMILES
CS(=O)(=O)c1cccc(C[C@H](N=C(O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChI Key
JFOZKMSJYSPYLN-QHCPKHFHSA-N
InChI
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
Names and Synonyms
- N-[[2-(6-Benzofuranylcarbonyl)-5,7-Dichloro-1,2,3,4-Tetrahydro-6-Isoquinolinyl]Carbonyl]-3-(Methylsulfonyl)-L-Phenylalanine Systematic Name
- L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)- Synonym
- N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine Synonym
- Lifitegrast Synonym
- SAR 1118 Synonym
- Xiidra Synonym
- (S)-2-(2-(Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 615.49 g/mol | CAS Common Chemistry |
| 615.4910000000003 g/mol | RDKit | |
| 615.491 g/mol | RDKit | |
| 646.401 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)C1=C(Cl)C=C2C(=C1Cl)CCN(C(=O)C=3C=CC=4C=COC4C3)C2)CC5=CC=CC(=C5)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFOZKMSJYSPYLN-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 137.48 Ų | RDKit |
| LogP | 5.342100000000005 | RDKit |
| 5.3421 | RDKit | |
| 5.1 | chempirical lib | |
| Molar Refractivity | 154.96589999999975 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2069 | RDKit |
| Exact Mass | 614.0681274680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 615.49 g/mol. Edit any field — others recompute live.
