4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C31H27ClFN7O6 — CID 156572056

About 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 156572056) has the molecular formula C31H27ClFN7O6 and a molecular weight of 648.05 g/mol. Its IUPAC name is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 156572056
• Molecular Formula: C31H27ClFN7O6
• Molecular Weight: 648.05 g/mol
• Exact Mass: 647.17
• IUPAC Name: 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COCC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H27ClFN7O6/c1-38(27(42)16-46-2)24-5-3-4-21-20(24)14-15-39(29(21)30(43)35-19-8-6-18(7-9-19)31(44)45)26(41)13-10-22-25(40-17-34-36-37-40)12-11-23(32)28(22)33/h3-13,17,29H,14-16H2,1-2H3,(H,35,43)(H,44,45)/b13-10+/t29-/m0/s1
• InChIKey: WQOBYKDXMVIPBO-MYLCPLCOSA-N
• XLogP: 3.54
• TPSA: 159.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.05
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 156572056) is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COCC(=O)N(C)c1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is WQOBYKDXMVIPBO-MYLCPLCOSA-N. The full InChI is InChI=1S/C31H27ClFN7O6/c1-38(27(42)16-46-2)24-5-3-4-21-20(24)14-15-39(29(21)30(43)35-19-8-6-18(7-9-19)31(44)45)26(41)13-10-22-25(40-17-34-36-37-40)12-11-23(32)28(22)33/h3-13,17,29H,14-16H2,1-2H3,(H,35,43)(H,44,45)/b13-10+/t29-/m0/s1.

What are the key properties of 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 648.05 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)-methylamino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 156572056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).