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

C26H28N2O5 — CID 90350569

IUPAC5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C26H28N2O5/c1-16-20(4-5-22-23(16)15-33-26(22)30)24-12-28-9-8-27(11-19(28)14-31-24)7-6-17-2-3-21-18(10-17)13-32-25(21)29/h2-5,10,19,24H,6-9,11-15H2,1H3/t19-,24-/m0/s1
InChIKeyMXJGSLZHVZCJCK-CYFREDJKSA-N
MW448.52 g/mol
LogP2.64
Rot. Bonds4

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

5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90350569) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID90350569
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C26H28N2O5/c1-16-20(4-5-22-23(16)15-33-26(22)30)24-12-28-9-8-27(11-19(28)14-31-24)7-6-17-2-3-21-18(10-17)13-32-25(21)29/h2-5,10,19,24H,6-9,11-15H2,1H3/t19-,24-/m0/s1
InChIKeyMXJGSLZHVZCJCK-CYFREDJKSA-N
XLogP2.64
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one (CID 90350569) is 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN3CCN(CCc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MXJGSLZHVZCJCK-CYFREDJKSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-20(4-5-22-23(16)15-33-26(22)30)24-12-28-9-8-27(11-19(28)14-31-24)7-6-17-2-3-21-18(10-17)13-32-25(21)29/h2-5,10,19,24H,6-9,11-15H2,1H3/t19-,24-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 448.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90350569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).