Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C₃₁H₂₈ClFN₆O₄ — CID 175781530

About Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 175781530) has the molecular formula C₃₁H₂₈ClFN₆O₄ and a molecular weight of 603.05 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• PubChem CID: 175781530
• Molecular Formula: C₃₁H₂₈ClFN₆O₄
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.18
• IUPAC Name: tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C31H28ClFN6O4/c1-31(2,3)43-30(42)20-8-10-21(11-9-20)35-29(41)28-22-7-5-4-6-19(22)16-17-38(28)26(40)15-12-23-25(39-18-34-36-37-39)14-13-24(32)27(23)33/h4-15,18,28H,16-17H2,1-3H3,(H,35,41)
• InChIKey: WASJMAUZLCTOID-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The IUPAC name of Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 175781530) is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

What is the SMILES notation for Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The canonical SMILES for Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)C=Cc2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The InChIKey is WASJMAUZLCTOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O4/c1-31(2,3)43-30(42)20-8-10-21(11-9-20)35-29(41)28-22-7-5-4-6-19(22)16-17-38(28)26(40)15-12-23-25(39-18-34-36-37-39)14-13-24(32)27(23)33/h4-15,18,28H,16-17H2,1-3H3,(H,35,41).

What are the key properties of Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 603.05 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 175781530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175781530 — identifiers, structure, computed properties (public domain)

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