[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H19F4N3O6 — CID 155827282

About [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827282) has the molecular formula C19H19F4N3O6 and a molecular weight of 461.37 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155827282
• Molecular Formula: C19H19F4N3O6
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.12
• IUPAC Name: [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)N2CCO[C@H]3[C@@H](Oc4ncccc4F)CC[C@@H]32)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H18FN3O4.C2HF3O2/c1-10-9-12(20-25-10)17(22)21-7-8-23-15-13(21)4-5-14(15)24-16-11(18)3-2-6-19-16;3-2(4,5)1(6)7/h2-3,6,9,13-15H,4-5,7-8H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
• InChIKey: ILLOCJKLLSTFCJ-UEHWSTJSSA-N
• XLogP: 2.60
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827282) is [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCO[C@H]3[C@@H](Oc4ncccc4F)CC[C@@H]32)no1.O=C(O)C(F)(F)F.

What is the InChIKey of [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ILLOCJKLLSTFCJ-UEHWSTJSSA-N. The full InChI is InChI=1S/C17H18FN3O4.C2HF3O2/c1-10-9-12(20-25-10)17(22)21-7-8-23-15-13(21)4-5-14(15)24-16-11(18)3-2-6-19-16;3-2(4,5)1(6)7/h2-3,6,9,13-15H,4-5,7-8H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1.

What are the key properties of [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).