Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate

C₂₁H₁₉FN₂O₂ — CID 71767115

About Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate

Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate (PubChem CID 71767115) has the molecular formula C₂₁H₁₉FN₂O₂ and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate
• PubChem CID: 71767115
• Molecular Formula: C₂₁H₁₉FN₂O₂
• Molecular Weight: 350.39 g/mol
• Exact Mass: 350.14
• IUPAC Name: methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate
• SMILES: COC(=O)N1C[C@H]2CCc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
• InChI: InChI=1S/C21H19FN2O2/c1-26-21(25)24-12-17-8-7-16-9-15(11-23-20(16)19(17)13-24)6-5-14-3-2-4-18(22)10-14/h2-4,9-11,17,19H,7-8,12-13H2,1H3/t17-,19+/m1/s1
• InChIKey: XNSHXUTVVAZXEH-MJGOQNOKSA-N
• XLogP: 3.35
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.39
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?

The IUPAC name of Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate (CID 71767115) is methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate.

What is the SMILES notation for Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?

The canonical SMILES for Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate is COC(=O)N1C[C@H]2CCc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1.

What is the InChIKey of Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?

The InChIKey is XNSHXUTVVAZXEH-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)24-12-17-8-7-16-9-15(11-23-20(16)19(17)13-24)6-5-14-3-2-4-18(22)10-14/h2-4,9-11,17,19H,7-8,12-13H2,1H3/t17-,19+/m1/s1.

What are the key properties of Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate?

Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (6aS,9aR)-3-[2-(3-fluorophenyl)ethynyl]-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-h]quinoline-8-carboxylate is sourced from PubChem (CID 71767115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71767115 — identifiers, structure, computed properties (public domain)

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