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]-2-fluoro-3-methoxybenzonitrile

C26H28FN3O5 — CID 90350467

IUPAC4-[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]-2-fluoro-3-methoxybenzonitrile
SMILESCOc1c(C(O)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc(C#N)c1F
InChIInChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)23-12-30-8-7-29(10-17(30)13-34-23)11-22(31)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3/t17-,22?,23-/m0/s1
InChIKeyKKBYIDICHVWAHQ-XHLMSTEBSA-N
MW481.52 g/mol
LogP2.48
Rot. Bonds5

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]-2-fluoro-3-methoxybenzonitrile

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]-2-fluoro-3-methoxybenzonitrile (PubChem CID 90350467) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 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]-2-fluoro-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[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]-2-fluoro-3-methoxybenzonitrile
PubChem CID90350467
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name4-[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]-2-fluoro-3-methoxybenzonitrile
SMILESCOc1c(C(O)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc(C#N)c1F
InChIInChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)23-12-30-8-7-29(10-17(30)13-34-23)11-22(31)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3/t17-,22?,23-/m0/s1
InChIKeyKKBYIDICHVWAHQ-XHLMSTEBSA-N
XLogP2.48
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-2-fluoro-3-methoxybenzonitrile with MolForge

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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]-2-fluoro-3-methoxybenzonitrile?
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]-2-fluoro-3-methoxybenzonitrile (CID 90350467) 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]-2-fluoro-3-methoxybenzonitrile.
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]-2-fluoro-3-methoxybenzonitrile?
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]-2-fluoro-3-methoxybenzonitrile is COc1c(C(O)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc(C#N)c1F.
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]-2-fluoro-3-methoxybenzonitrile?
The InChIKey is KKBYIDICHVWAHQ-XHLMSTEBSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)23-12-30-8-7-29(10-17(30)13-34-23)11-22(31)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3/t17-,22?,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]-1-hydroxyethyl]-2-fluoro-3-methoxybenzonitrile?
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]-2-fluoro-3-methoxybenzonitrile has a molecular weight of 481.52 g/mol, XLogP of 2.48, 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]-2-fluoro-3-methoxybenzonitrile is sourced from PubChem (CID 90350467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).