[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C19H25F6N5O6 — CID 155837757

About [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837757) has the molecular formula C19H25F6N5O6 and a molecular weight of 533.43 g/mol. Its IUPAC name is [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837757
• Molecular Formula: C19H25F6N5O6
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.17
• IUPAC Name: [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccnnc3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N5O2.2C2HF3O2/c1-18(2)5-6-19-7-8-22-14-11-20(10-13(14)19)15(21)12-3-4-16-17-9-12;2*3-2(4,5)1(6)7/h3-4,9,13-14H,5-8,10-11H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
• InChIKey: ZIJUIHDHAUZLJB-BQFBZIMZSA-N
• XLogP: 0.83
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155837757) is [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccnnc3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZIJUIHDHAUZLJB-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H23N5O2.2C2HF3O2/c1-18(2)5-6-19-7-8-22-14-11-20(10-13(14)19)15(21)12-3-4-16-17-9-12;2*3-2(4,5)1(6)7/h3-4,9,13-14H,5-8,10-11H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1.

What are the key properties of [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).