6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one

C28H30N2O6 — CID 90350477

IUPAC6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one
SMILESCc1c([C@@H]2CN3CCN(CC4OCCc5c4ccc4c5COC4=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H30N2O6/c1-16-18(2-4-21-23(16)14-35-27(21)31)26-12-30-8-7-29(10-17(30)13-34-26)11-25-20-3-5-22-24(15-36-28(22)32)19(20)6-9-33-25/h2-5,17,25-26H,6-15H2,1H3/t17-,25?,26-/m0/s1
InChIKeyDAOBVKFRZGSUPI-WFQZMNHWSA-N
MW490.56 g/mol
LogP2.71
Rot. Bonds3

About 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one

6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one (PubChem CID 90350477) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one.

Molecular Properties

Compound Name6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one
PubChem CID90350477
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one
SMILESCc1c([C@@H]2CN3CCN(CC4OCCc5c4ccc4c5COC4=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C28H30N2O6/c1-16-18(2-4-21-23(16)14-35-27(21)31)26-12-30-8-7-29(10-17(30)13-34-26)11-25-20-3-5-22-24(15-36-28(22)32)19(20)6-9-33-25/h2-5,17,25-26H,6-15H2,1H3/t17-,25?,26-/m0/s1
InChIKeyDAOBVKFRZGSUPI-WFQZMNHWSA-N
XLogP2.71
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one?
The IUPAC name of 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one (CID 90350477) is 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one.
What is the SMILES notation for 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one?
The canonical SMILES for 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one is Cc1c([C@@H]2CN3CCN(CC4OCCc5c4ccc4c5COC4=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one?
The InChIKey is DAOBVKFRZGSUPI-WFQZMNHWSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-16-18(2-4-21-23(16)14-35-27(21)31)26-12-30-8-7-29(10-17(30)13-34-26)11-25-20-3-5-22-24(15-36-28(22)32)19(20)6-9-33-25/h2-5,17,25-26H,6-15H2,1H3/t17-,25?,26-/m0/s1.
What are the key properties of 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one?
6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one has a molecular weight of 490.56 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(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]methyl]-1,6,8,9-tetrahydrofuro[3,4-f]isochromen-3-one is sourced from PubChem (CID 90350477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).