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

C21H27F3N4O5 — CID 155849101

IUPACethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2;3-2(4,5)1(6)7/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3;(H,6,7)/t15-,19+;/m1./s1
InChIKeyORYQUIUMUBKBDX-WSCVZUBPSA-N
MW472.46 g/mol
LogP2.01
Rot. Bonds5

About ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-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-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155849101) 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-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155849101
Molecular FormulaC21H27F3N4O5
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Nameethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O3.C2HF3O2/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2;3-2(4,5)1(6)7/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3;(H,6,7)/t15-,19+;/m1./s1
InChIKeyORYQUIUMUBKBDX-WSCVZUBPSA-N
XLogP2.01
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-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-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 155849101) is ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-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-(pyrazine-2-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-(pyrazine-2-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)c3cnccn3)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-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ORYQUIUMUBKBDX-WSCVZUBPSA-N. The full InChI is InChI=1S/C19H26N4O3.C2HF3O2/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2;3-2(4,5)1(6)7/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3;(H,6,7)/t15-,19+;/m1./s1.
What are the key properties of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-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-(pyrazine-2-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-(pyrazine-2-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 155849101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).