(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N2O6 — CID 155828784

About (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828784) has the molecular formula C20H26F6N2O6 and a molecular weight of 504.42 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828784
• Molecular Formula: C20H26F6N2O6
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.17
• IUPAC Name: (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N2O2.2C2HF3O2/c1-3-19-15-8-7-14-16(15)20-10-9-18(14)11-13-6-4-5-12(2)17-13;2*3-2(4,5)1(6)7/h4-6,14-16H,3,7-11H2,1-2H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1
• InChIKey: NFXAEDKMGNNSMS-WKXLSLHPSA-N
• XLogP: 3.42
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155828784) is (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NFXAEDKMGNNSMS-WKXLSLHPSA-N. The full InChI is InChI=1S/C16H24N2O2.2C2HF3O2/c1-3-19-15-8-7-14-16(15)20-10-9-18(14)11-13-6-4-5-12(2)17-13;2*3-2(4,5)1(6)7/h4-6,14-16H,3,7-11H2,1-2H3;2*(H,6,7)/t14-,15-,16+;;/m0../s1.

What are the key properties of (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).