2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

C23H31F9N4O8 — CID 127022339

About 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022339) has the molecular formula C23H31F9N4O8 and a molecular weight of 662.50 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022339
• Molecular Formula: C23H31F9N4O8
• Molecular Weight: 662.50 g/mol
• Exact Mass: 662.20
• IUPAC Name: 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncccc1CN1C[C@@H]2OCCN(CCN(C)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/C17H28N4O2.3C2HF3O2/c1-19(2)7-8-21-9-10-23-16-13-20(12-15(16)21)11-14-5-4-6-18-17(14)22-3;3*3-2(4,5)1(6)7/h4-6,15-16H,7-13H2,1-3H3;3*(H,6,7)/t15-,16+;;;/m1.../s1
• InChIKey: HCDGGVFBTZMHFU-JUQOVJQISA-N
• XLogP: 2.44
• TPSA: 152.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (CID 127022339) is 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1C[C@@H]2OCCN(CCN(C)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 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HCDGGVFBTZMHFU-JUQOVJQISA-N. The full InChI is InChI=1S/C17H28N4O2.3C2HF3O2/c1-19(2)7-8-21-9-10-23-16-13-20(12-15(16)21)11-14-5-4-6-18-17(14)22-3;3*3-2(4,5)1(6)7/h4-6,15-16H,7-13H2,1-3H3;3*(H,6,7)/t15-,16+;;;/m1.../s1.

What are the key properties of 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 662.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).