(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6 — CID 171693225

About (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693225) has the molecular formula C21H29F6N3O6 and a molecular weight of 533.47 g/mol. Its IUPAC name is (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693225
• Molecular Formula: C21H29F6N3O6
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.20
• IUPAC Name: (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCO[C@@H]2CN(Cc3cccnc3OC)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O2.2C2HF3O2/c1-3-19-9-10-22-16-13-20(8-6-14(16)11-19)12-15-5-4-7-18-17(15)21-2;2*3-2(4,5)1(6)7/h4-5,7,14,16H,3,6,8-13H2,1-2H3;2*(H,6,7)/t14-,16-;;/m1../s1
• InChIKey: QOWMYIAWTUYHKR-CLVQKXHWSA-N
• XLogP: 2.90
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 171693225) is (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is CCN1CCO[C@@H]2CN(Cc3cccnc3OC)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-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QOWMYIAWTUYHKR-CLVQKXHWSA-N. The full InChI is InChI=1S/C17H27N3O2.2C2HF3O2/c1-3-19-9-10-22-16-13-20(8-6-14(16)11-19)12-15-5-4-7-18-17(15)21-2;2*3-2(4,5)1(6)7/h4-5,7,14,16H,3,6,8-13H2,1-2H3;2*(H,6,7)/t14-,16-;;/m1../s1.

What are the key properties of (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).