5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one

C26H28N2O6 — CID 77050649

IUPAC5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)CN2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C26H28N2O6/c1-15-19(4-5-21-22(15)14-34-26(21)31)23(29)10-27-6-7-28-11-24(32-13-18(28)9-27)16-2-3-20-17(8-16)12-33-25(20)30/h2-5,8,18,23-24,29H,6-7,9-14H2,1H3/t18-,23+,24-/m0/s1
InChIKeyVCPSJSXTXQFKGB-GLYQVZKVSA-N
MW464.52 g/mol
LogP2.13
Rot. Bonds4

About 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one

5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 77050649) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one
PubChem CID77050649
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](O)CN2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C26H28N2O6/c1-15-19(4-5-21-22(15)14-34-26(21)31)23(29)10-27-6-7-28-11-24(32-13-18(28)9-27)16-2-3-20-17(8-16)12-33-25(20)30/h2-5,8,18,23-24,29H,6-7,9-14H2,1H3/t18-,23+,24-/m0/s1
InChIKeyVCPSJSXTXQFKGB-GLYQVZKVSA-N
XLogP2.13
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one (CID 77050649) is 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H](O)CN2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is VCPSJSXTXQFKGB-GLYQVZKVSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-15-19(4-5-21-22(15)14-34-26(21)31)23(29)10-27-6-7-28-11-24(32-13-18(28)9-27)16-2-3-20-17(8-16)12-33-25(20)30/h2-5,8,18,23-24,29H,6-7,9-14H2,1H3/t18-,23+,24-/m0/s1.
What are the key properties of 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one?
5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 464.52 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[(3R,9aS)-3-(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]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 77050649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).