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

C28H32N2O5 — CID 90350474

IUPAC5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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(C)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-16(20-4-6-22-24(17(20)2)14-34-27(22)31)10-29-8-9-30-12-26(33-13-19(30)11-29)21-5-7-23-25(18(21)3)15-35-28(23)32/h4-7,16,19,26H,8-15H2,1-3H3/t16?,19-,26-/m0/s1
InChIKeyHLSABKZJBLTWLL-AQGMDSIOSA-N
MW476.57 g/mol
LogP3.51
Rot. Bonds4

About 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 90350474) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 CID90350474
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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(C)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-16(20-4-6-22-24(17(20)2)14-34-27(22)31)10-29-8-9-30-12-26(33-13-19(30)11-29)21-5-7-23-25(18(21)3)15-35-28(23)32/h4-7,16,19,26H,8-15H2,1-3H3/t16?,19-,26-/m0/s1
InChIKeyHLSABKZJBLTWLL-AQGMDSIOSA-N
XLogP3.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 90350474) is 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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(C)CN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 HLSABKZJBLTWLL-AQGMDSIOSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16(20-4-6-22-24(17(20)2)14-34-27(22)31)10-29-8-9-30-12-26(33-13-19(30)11-29)21-5-7-23-25(18(21)3)15-35-28(23)32/h4-7,16,19,26H,8-15H2,1-3H3/t16?,19-,26-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 476.57 g/mol, XLogP of 3.51, 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-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)propyl]-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 90350474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).