5-[(3S,9aS)-8-[2-(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

C27H30N2O5 — CID 118636868

IUPAC5-[(3S,9aS)-8-[2-(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@H]2CN3CCN(CC(C)c4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C27H30N2O5/c1-16(18-3-4-22-19(9-18)13-33-26(22)30)10-28-7-8-29-12-25(32-14-20(29)11-28)21-5-6-23-24(17(21)2)15-34-27(23)31/h3-6,9,16,20,25H,7-8,10-15H2,1-2H3/t16?,20-,25+/m0/s1
InChIKeyRWYFLUFALAELRJ-LWZBYRDBSA-N
MW462.55 g/mol
LogP3.20
Rot. Bonds4

About 5-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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 118636868) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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 CID118636868
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name5-[(3S,9aS)-8-[2-(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@H]2CN3CCN(CC(C)c4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C27H30N2O5/c1-16(18-3-4-22-19(9-18)13-33-26(22)30)10-28-7-8-29-12-25(32-14-20(29)11-28)21-5-6-23-24(17(21)2)15-34-27(23)31/h3-6,9,16,20,25H,7-8,10-15H2,1-2H3/t16?,20-,25+/m0/s1
InChIKeyRWYFLUFALAELRJ-LWZBYRDBSA-N
XLogP3.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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 118636868) is 5-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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@H]2CN3CCN(CC(C)c4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3S,9aS)-8-[2-(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 RWYFLUFALAELRJ-LWZBYRDBSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(18-3-4-22-19(9-18)13-33-26(22)30)10-28-7-8-29-12-25(32-14-20(29)11-28)21-5-6-23-24(17(21)2)15-34-27(23)31/h3-6,9,16,20,25H,7-8,10-15H2,1-2H3/t16?,20-,25+/m0/s1.
What are the key properties of 5-[(3S,9aS)-8-[2-(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-[(3S,9aS)-8-[2-(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 462.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,9aS)-8-[2-(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 118636868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).