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

C24H28F6N2O7 — CID 155849121

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

(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849121) has the molecular formula C24H28F6N2O7 and a molecular weight of 570.48 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-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)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849121
• Molecular Formula: C24H28F6N2O7
• Molecular Weight: 570.48 g/mol
• Exact Mass: 570.18
• IUPAC Name: (4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)oc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N2O3.2C2HF3O2/c1-14-11-17(25-15(14)2)12-22-9-10-23-20-18(22)3-4-19(20)24-13-16-5-7-21-8-6-16;2*3-2(4,5)1(6)7/h5-8,11,18-20H,3-4,9-10,12-13H2,1-2H3;2*(H,6,7)/t18-,19-,20+;;/m0../s1
• InChIKey: CBJYCCMBHOOSHJ-ZLARAOTRSA-N
• XLogP: 4.51
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-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)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155849121) is (4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-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)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-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)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CCO[C@H]3[C@@H](OCc4ccncc4)CC[C@@H]32)oc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CBJYCCMBHOOSHJ-ZLARAOTRSA-N. The full InChI is InChI=1S/C20H26N2O3.2C2HF3O2/c1-14-11-17(25-15(14)2)12-22-9-10-23-20-18(22)3-4-19(20)24-13-16-5-7-21-8-6-16;2*3-2(4,5)1(6)7/h5-8,11,18-20H,3-4,9-10,12-13H2,1-2H3;2*(H,6,7)/t18-,19-,20+;;/m0../s1.

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

(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).