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

C30H25ClFN7O6 — CID 156572047

About 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)amino]-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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 156572047) has the molecular formula C30H25ClFN7O6 and a molecular weight of 634.02 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)amino]-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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 156572047
• Molecular Formula: C30H25ClFN7O6
• Molecular Weight: 634.02 g/mol
• Exact Mass: 633.15
• IUPAC Name: 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COCC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H25ClFN7O6/c1-45-15-25(40)35-23-4-2-3-20-19(23)13-14-38(28(20)29(42)34-18-7-5-17(6-8-18)30(43)44)26(41)12-9-21-24(39-16-33-36-37-39)11-10-22(31)27(21)32/h2-12,16,28H,13-15H2,1H3,(H,34,42)(H,35,40)(H,43,44)/b12-9+/t28-/m0/s1
• InChIKey: BJURDPCIFFVYBK-FJVHPZGUSA-N
• XLogP: 3.52
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.02
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
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)amino]-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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 156572047) is 4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)amino]-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)amino]-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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COCC(=O)Nc1cccc2c1CCN(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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is BJURDPCIFFVYBK-FJVHPZGUSA-N. The full InChI is InChI=1S/C30H25ClFN7O6/c1-45-15-25(40)35-23-4-2-3-20-19(23)13-14-38(28(20)29(42)34-18-7-5-17(6-8-18)30(43)44)26(41)12-9-21-24(39-16-33-36-37-39)11-10-22(31)27(21)32/h2-12,16,28H,13-15H2,1H3,(H,34,42)(H,35,40)(H,43,44)/b12-9+/t28-/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)amino]-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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 634.02 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 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)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 156572047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).