(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

C22H28F9N3O8 — CID 127022522

About (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022522) has the molecular formula C22H28F9N3O8 and a molecular weight of 633.46 g/mol. Its IUPAC name is (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022522
• Molecular Formula: C22H28F9N3O8
• Molecular Weight: 633.46 g/mol
• Exact Mass: 633.17
• IUPAC Name: (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O2.3C2HF3O2/c1-20-8-6-18-7-9-21-16-13-19(11-14(16)10-18)12-15-4-2-3-5-17-15;3*3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;3*(H,6,7)/t14-,16+;;;/m0.../s1
• InChIKey: DZUGSPRJSBBLLO-LNTXITHQSA-N
• XLogP: 2.76
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (CID 127022522) is (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DZUGSPRJSBBLLO-LNTXITHQSA-N. The full InChI is InChI=1S/C16H25N3O2.3C2HF3O2/c1-20-8-6-18-7-9-21-16-13-19(11-14(16)10-18)12-15-4-2-3-5-17-15;3*3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3;3*(H,6,7)/t14-,16+;;;/m0.../s1.

What are the key properties of (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

(5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 633.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-4-(2-methoxyethyl)-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).