Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

C₂₀H₁₇FN₂O₂ — CID 71767993

About Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (PubChem CID 71767993) has the molecular formula C₂₀H₁₇FN₂O₂ and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

Molecular Properties

• Compound Name: Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
• PubChem CID: 71767993
• Molecular Formula: C₂₀H₁₇FN₂O₂
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.13
• IUPAC Name: methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
• SMILES: COC(=O)N1C[C@H]2Cc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
• InChI: InChI=1S/C20H17FN2O2/c1-25-20(24)23-11-16-9-15-7-14(10-22-19(15)18(16)12-23)6-5-13-3-2-4-17(21)8-13/h2-4,7-8,10,16,18H,9,11-12H2,1H3/t16-,18+/m1/s1
• InChIKey: PTTGAKZNHKMTQY-AEFFLSMTSA-N
• XLogP: 2.96
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	2.96
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 (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?

The IUPAC name of Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (CID 71767993) is methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

What is the SMILES notation for Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?

The canonical SMILES for Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is COC(=O)N1C[C@H]2Cc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1.

What is the InChIKey of Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?

The InChIKey is PTTGAKZNHKMTQY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)23-11-16-9-15-7-14(10-22-19(15)18(16)12-23)6-5-13-3-2-4-17(21)8-13/h2-4,7-8,10,16,18H,9,11-12H2,1H3/t16-,18+/m1/s1.

What are the key properties of Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?

Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is sourced from PubChem (CID 71767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71767993 — identifiers, structure, computed properties (public domain)

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