3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

C26H33F9N4O7 — CID 155835492

About 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155835492) has the molecular formula C26H33F9N4O7 and a molecular weight of 684.55 g/mol. Its IUPAC name is 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835492
• Molecular Formula: C26H33F9N4O7
• Molecular Weight: 684.55 g/mol
• Exact Mass: 684.22
• IUPAC Name: 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[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/C20H30N4O.3C2HF3O2/c1-22(2)8-9-23-10-11-25-20-16-24(7-6-19(20)15-23)14-18-5-3-4-17(12-18)13-21;3*3-2(4,5)1(6)7/h3-5,12,19-20H,6-11,14-16H2,1-2H3;3*(H,6,7)/t19-,20-;;;/m1.../s1
• InChIKey: KOJSWVDDIVXIKF-IFLAXXRLSA-N
• XLogP: 3.54
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 155835492) is 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[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 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is KOJSWVDDIVXIKF-IFLAXXRLSA-N. The full InChI is InChI=1S/C20H30N4O.3C2HF3O2/c1-22(2)8-9-23-10-11-25-20-16-24(7-6-19(20)15-23)14-18-5-3-4-17(12-18)13-21;3*3-2(4,5)1(6)7/h3-5,12,19-20H,6-11,14-16H2,1-2H3;3*(H,6,7)/t19-,20-;;;/m1.../s1.

What are the key properties of 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 684.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).