1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O6 — CID 155869392

About 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869392) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869392
• Molecular Formula: C22H28F6N4O6
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.19
• IUPAC Name: 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O2.2C2HF3O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15;2*3-2(4,5)1(6)7/h2,10-11,14,16-17H,1,3-9,12-13H2;2*(H,6,7)/t16-,17-;;/m1../s1
• InChIKey: TWODDRXDJWJLNO-QAPNYFPESA-N
• XLogP: 2.41
• TPSA: 133.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155869392) is 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCO[C@@H]2CN(C(=O)CCc3cncnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TWODDRXDJWJLNO-QAPNYFPESA-N. The full InChI is InChI=1S/C18H26N4O2.2C2HF3O2/c1-2-6-21-8-9-24-17-13-22(7-5-16(17)12-21)18(23)4-3-15-10-19-14-20-11-15;2*3-2(4,5)1(6)7/h2,10-11,14,16-17H,1,3-9,12-13H2;2*(H,6,7)/t16-,17-;;/m1../s1.

What are the key properties of 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5aR,9aS)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-3-pyrimidin-5-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).