Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C₁₉H₁₉FN₂O₂ — CID 155325679

About Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325679) has the molecular formula C₁₉H₁₉FN₂O₂ and a molecular weight of 326.37 g/mol. Its IUPAC name is hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
• PubChem CID: 155325679
• Molecular Formula: C₁₉H₁₉FN₂O₂
• Molecular Weight: 326.37 g/mol
• Exact Mass: 326.14
• IUPAC Name: hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
• SMILES: C=CC#CC(CC)OC(=O)c1c(F)ncn1[C@H](C)c1ccccc1
• InChI: InChI=1S/C19H19FN2O2/c1-4-6-12-16(5-2)24-19(23)17-18(20)21-13-22(17)14(3)15-10-8-7-9-11-15/h4,7-11,13-14,16H,1,5H2,2-3H3/t14-,16?/m1/s1
• InChIKey: WMVBEMFGKORXEG-IURRXHLWSA-N
• XLogP: 3.76
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.37
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?

The IUPAC name of Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325679) is hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

What is the SMILES notation for Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?

The canonical SMILES for Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C=CC#CC(CC)OC(=O)c1c(F)ncn1[C@H](C)c1ccccc1.

What is the InChIKey of Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?

The InChIKey is WMVBEMFGKORXEG-IURRXHLWSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-4-6-12-16(5-2)24-19(23)17-18(20)21-13-22(17)14(3)15-10-8-7-9-11-15/h4,7-11,13-14,16H,1,5H2,2-3H3/t14-,16?/m1/s1.

What are the key properties of Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?

Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155325679 — identifiers, structure, computed properties (public domain)

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