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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride

C26H29ClFN3O5 — CID 162317920

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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride (PubChem CID 162317920) has the molecular formula C26H29ClFN3O5 and a molecular weight of 517.99 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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride
• PubChem CID: 162317920
• Molecular Formula: C26H29ClFN3O5
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.18
• 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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride
• SMILES: COc1cc(C(O)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)c(F)cc1C#N.Cl
• InChI: InChI=1S/C26H28FN3O5.ClH/c1-15-18(3-4-19-21(15)14-35-26(19)32)25-12-30-6-5-29(10-17(30)13-34-25)11-23(31)20-8-24(33-2)16(9-28)7-22(20)27;/h3-4,7-8,17,23,25,31H,5-6,10-14H2,1-2H3;1H/t17-,23?,25-;/m0./s1
• InChIKey: LQHXWQQEMPVPDU-YMRNIRGNSA-N
• XLogP: 2.90
• TPSA: 95.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride (CID 162317920) 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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride is COc1cc(C(O)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)c(F)cc1C#N.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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride?

The InChIKey is LQHXWQQEMPVPDU-YMRNIRGNSA-N. The full InChI is InChI=1S/C26H28FN3O5.ClH/c1-15-18(3-4-19-21(15)14-35-26(19)32)25-12-30-6-5-29(10-17(30)13-34-25)11-23(31)20-8-24(33-2)16(9-28)7-22(20)27;/h3-4,7-8,17,23,25,31H,5-6,10-14H2,1-2H3;1H/t17-,23?,25-;/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]-1-hydroxyethyl]-5-fluoro-2-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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride has a molecular weight of 517.99 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 162317920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).