(4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O7 — CID 127022679

About (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022679) has the molecular formula C22H24F6N2O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022679
• Molecular Formula: C22H24F6N2O7
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCC2C[C@@H]3[C@@H](C2)OCCN3Cc2ccoc2)nc1
• InChI: InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-5-19-18(3-1)23-13-15-9-16-17(10-15)22-8-6-20(16)11-14-4-7-21-12-14;2*3-2(4,5)1(6)7/h1-5,7,12,15-17H,6,8-11,13H2;2*(H,6,7)/t15?,16-,17-;;/m1../s1
• InChIKey: AZIFZHHCUAPMDR-XDKUFTMDSA-N
• XLogP: 4.00
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127022679) is (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-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 (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCC2C[C@@H]3[C@@H](C2)OCCN3Cc2ccoc2)nc1.

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

The InChIKey is AZIFZHHCUAPMDR-XDKUFTMDSA-N. The full InChI is InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-5-19-18(3-1)23-13-15-9-16-17(10-15)22-8-6-20(16)11-14-4-7-21-12-14;2*3-2(4,5)1(6)7/h1-5,7,12,15-17H,6,8-11,13H2;2*(H,6,7)/t15?,16-,17-;;/m1../s1.

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

(4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).