(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O6 — CID 155854121

About (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)

(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854121) has the molecular formula C22H28F6N4O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854121
• Molecular Formula: C22H28F6N4O6
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.19
• IUPAC Name: (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N4O2.2C2HF3O2/c1-2-7-21-9-10-24-17-14-22(8-5-16(17)13-21)18(23)20-12-15-4-3-6-19-11-15;2*3-2(4,5)1(6)7/h2-4,6,11,16-17H,1,5,7-10,12-14H2,(H,20,23);2*(H,6,7)/t16-,17-;;/m1../s1
• InChIKey: ASQHULKDZPMNBT-QAPNYFPESA-N
• XLogP: 2.77
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155854121) is (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?

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

What are the key properties of (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).