ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

C21H27F3N4O5 — CID 155833084

About ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155833084) has the molecular formula C21H27F3N4O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 155833084
• Molecular Formula: C21H27F3N4O5
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.19
• IUPAC Name: ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C=CCN1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O3.C2HF3O2/c1-3-9-22-12-16-13-23(17(24)15-6-8-20-21-11-15)10-5-7-19(16,14-22)18(25)26-4-2;3-2(4,5)1(6)7/h3,6,8,11,16H,1,4-5,7,9-10,12-14H2,2H3;(H,6,7)/t16-,19+;/m1./s1
• InChIKey: SXSKCVYFUBQDJB-VWJDFLIZSA-N
• XLogP: 2.01
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 155833084) is ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is C=CCN1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is SXSKCVYFUBQDJB-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H26N4O3.C2HF3O2/c1-3-9-22-12-16-13-23(17(24)15-6-8-20-21-11-15)10-5-7-19(16,14-22)18(25)26-4-2;3-2(4,5)1(6)7/h3,6,8,11,16H,1,4-5,7,9-10,12-14H2,2H3;(H,6,7)/t16-,19+;/m1./s1.

What are the key properties of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).