(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O6 — CID 155862093

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

(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862093) has the molecular formula C21H23F7N4O6 and a molecular weight of 560.42 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862093
• Molecular Formula: C21H23F7N4O6
• Molecular Weight: 560.42 g/mol
• Exact Mass: 560.15
• IUPAC Name: (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCO[C@H]3[C@H](Oc4ncccc4F)CC[C@@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21FN4O2.2C2HF3O2/c1-21-10-12(9-20-21)11-22-7-8-23-16-14(22)4-5-15(16)24-17-13(18)3-2-6-19-17;2*3-2(4,5)1(6)7/h2-3,6,9-10,14-16H,4-5,7-8,11H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1
• InChIKey: BHTYOEBFSDAJDR-MTJVOZGJSA-N
• XLogP: 3.03
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155862093) is (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCO[C@H]3[C@H](Oc4ncccc4F)CC[C@@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is BHTYOEBFSDAJDR-MTJVOZGJSA-N. The full InChI is InChI=1S/C17H21FN4O2.2C2HF3O2/c1-21-10-12(9-20-21)11-22-7-8-23-16-14(22)4-5-15(16)24-17-13(18)3-2-6-19-17;2*3-2(4,5)1(6)7/h2-3,6,9-10,14-16H,4-5,7-8,11H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1.

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

(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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 560.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)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 155862093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).