5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile

C26H26FN3O5 — CID 163803795

About 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile

5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile (PubChem CID 163803795) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile
• PubChem CID: 163803795
• Molecular Formula: C26H26FN3O5
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.19
• IUPAC Name: 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile
• SMILES: COc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OCC3C2)c(F)cc1C#N
• InChI: InChI=1S/C26H26FN3O5/c1-15-19(3-4-20-21(15)14-35-26(20)32)24-12-29-5-6-30(11-18(29)13-34-24)25(31)9-16-8-23(33-2)17(10-28)7-22(16)27/h3-4,7-8,18,24H,5-6,9,11-14H2,1-2H3/t18?,24-/m0/s1
• InChIKey: NHGDLZARXFKQTA-LUTIACGYSA-N
• XLogP: 2.51
• TPSA: 92.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile?

The IUPAC name of 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile (CID 163803795) is 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile.

What is the SMILES notation for 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile?

The canonical SMILES for 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile is COc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OCC3C2)c(F)cc1C#N.

What is the InChIKey of 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile?

The InChIKey is NHGDLZARXFKQTA-LUTIACGYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-15-19(3-4-20-21(15)14-35-26(20)32)24-12-29-5-6-30(11-18(29)13-34-24)25(31)9-16-8-23(33-2)17(10-28)7-22(16)27/h3-4,7-8,18,24H,5-6,9,11-14H2,1-2H3/t18?,24-/m0/s1.

What are the key properties of 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile?

5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile has a molecular weight of 479.51 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-methoxy-4-[2-[(3R)-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]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 163803795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).