7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O6S — CID 155838244

About 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)

7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838244) has the molecular formula C22H27F6N3O6S and a molecular weight of 575.53 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838244
• Molecular Formula: C22H27F6N3O6S
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.15
• IUPAC Name: 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCOC3CCN(Cc4ccco4)CCC32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)11-21-8-10-23-18-5-7-20(6-4-17(18)21)12-16-3-2-9-22-16;2*3-2(4,5)1(6)7/h2-3,9,13,17-18H,4-8,10-12H2,1H3;2*(H,6,7)
• InChIKey: HFWSQONMBCGIRZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 116.34 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	575.53
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 155838244) is 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOC3CCN(Cc4ccco4)CCC32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HFWSQONMBCGIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.2C2HF3O2/c1-14-19-15(13-24-14)11-21-8-10-23-18-5-7-20(6-4-17(18)21)12-16-3-2-9-22-16;2*3-2(4,5)1(6)7/h2-3,9,13,17-18H,4-8,10-12H2,1H3;2*(H,6,7).

What are the key properties of 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)?

7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).