4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride

C26H29ClFN3O4 — CID 162339354

About 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride

4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride (PubChem CID 162339354) has the molecular formula C26H29ClFN3O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride
• PubChem CID: 162339354
• Molecular Formula: C26H29ClFN3O4
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.18
• IUPAC Name: 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride
• SMILES: COc1c(CCN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc(C#N)c1F.Cl
• InChI: InChI=1S/C26H28FN3O4.ClH/c1-16-20(5-6-21-22(16)15-34-26(21)31)23-13-30-10-9-29(12-19(30)14-33-23)8-7-17-3-4-18(11-28)24(27)25(17)32-2;/h3-6,19,23H,7-10,12-15H2,1-2H3;1H/t19-,23-;/m0./s1
• InChIKey: POTKKMJSJGVMFZ-ZWHLOQRUSA-N
• XLogP: 3.41
• TPSA: 75.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride?

The IUPAC name of 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride (CID 162339354) is 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride.

What is the SMILES notation for 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride?

The canonical SMILES for 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride is COc1c(CCN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc(C#N)c1F.Cl.

What is the InChIKey of 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride?

The InChIKey is POTKKMJSJGVMFZ-ZWHLOQRUSA-N. The full InChI is InChI=1S/C26H28FN3O4.ClH/c1-16-20(5-6-21-22(16)15-34-26(21)31)23-13-30-10-9-29(12-19(30)14-33-23)8-7-17-3-4-18(11-28)24(27)25(17)32-2;/h3-6,19,23H,7-10,12-15H2,1-2H3;1H/t19-,23-;/m0./s1.

What are the key properties of 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride?

4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride has a molecular weight of 501.99 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-fluoro-3-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 162339354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).