(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

C24H24F9N3O8 — CID 155837543

About (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155837543) has the molecular formula C24H24F9N3O8 and a molecular weight of 653.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837543
• Molecular Formula: C24H24F9N3O8
• Molecular Weight: 653.45 g/mol
• Exact Mass: 653.14
• IUPAC Name: (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)nc1
• InChI: InChI=1S/C18H21N3O2.3C2HF3O2/c1-3-9-19-14(5-1)13-21-11-12-22-18-15(21)7-8-16(18)23-17-6-2-4-10-20-17;3*3-2(4,5)1(6)7/h1-6,9-10,15-16,18H,7-8,11-13H2;3*(H,6,7)/t15-,16+,18+;;;/m0.../s1
• InChIKey: WEJKWSILDCPXOP-KUICIGRCSA-N
• XLogP: 4.19
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.45
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (CID 155837543) is (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCO[C@H]3[C@H](Oc4ccccn4)CC[C@@H]32)nc1.

What is the InChIKey of (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WEJKWSILDCPXOP-KUICIGRCSA-N. The full InChI is InChI=1S/C18H21N3O2.3C2HF3O2/c1-3-9-19-14(5-1)13-21-11-12-22-18-15(21)7-8-16(18)23-17-6-2-4-10-20-17;3*3-2(4,5)1(6)7/h1-6,9-10,15-16,18H,7-8,11-13H2;3*(H,6,7)/t15-,16+,18+;;;/m0.../s1.

What are the key properties of (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 653.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).