N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine

CAS Registry Number®

1025967-78-5
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CAS Name

N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine

Molecular Formula

C29H24Cl2N2O7S

Molecular Mass

615.48

Cite this Page

N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1025967-78-5 (retrieved 2024-07-12) (CAS RN: 1025967-78-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    154-156 °C

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=JFOZKMSJYSPYLN-QHCPKHFHSA-N

SMILES

ClC1=C2C(CN(C(=O)C=3C=C4C(=CC3)C=CO4)CC2)=CC(Cl)=C1C(N[C@@H](CC5=CC(S(C)(=O)=O)=CC=C5)C(O)=O)=O

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

Other Names for this Substance

  • L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-
  • N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine
  • Lifitegrast
  • SAR 1118
  • Xiidra

Deleted or Replaced CAS Registry Numbers

915397-62-5, 1356856-75-1