Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate

C₂₂H₂₁FN₂O₂ — CID 71767697

About Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate

Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate (PubChem CID 71767697) has the molecular formula C₂₂H₂₁FN₂O₂ and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate
• PubChem CID: 71767697
• Molecular Formula: C₂₂H₂₁FN₂O₂
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.16
• IUPAC Name: methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate
• SMILES: COC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCCC[C@H]21
• InChI: InChI=1S/C22H21FN2O2/c1-27-22(26)25-14-17-11-16(10-9-15-5-4-6-18(23)12-15)13-24-21(17)19-7-2-3-8-20(19)25/h4-6,11-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m0/s1
• InChIKey: RQYLLFSDBSYPEZ-VQTJNVASSA-N
• XLogP: 4.23
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	4.23
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 (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?

The IUPAC name of Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate (CID 71767697) is methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate.

What is the SMILES notation for Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?

The canonical SMILES for Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate is COC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCCC[C@H]21.

What is the InChIKey of Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?

The InChIKey is RQYLLFSDBSYPEZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-22(26)25-14-17-11-16(10-9-15-5-4-6-18(23)12-15)13-24-21(17)19-7-2-3-8-20(19)25/h4-6,11-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m0/s1.

What are the key properties of Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?

Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate is sourced from PubChem (CID 71767697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71767697 — identifiers, structure, computed properties (public domain)

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