4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile

C26H28FN3O4 — CID 90350480

IUPAC4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CCN2CCN3C[C@H](c4ccc5c(c4C)COC5=O)OC[C@H]3C2)c(F)cc1C#N
InChIInChI=1S/C26H28FN3O4/c1-16-20(3-4-21-22(16)15-34-26(21)31)25-13-30-8-7-29(12-19(30)14-33-25)6-5-17-10-24(32-2)18(11-28)9-23(17)27/h3-4,9-10,19,25H,5-8,12-15H2,1-2H3/t19-,25-/m1/s1
InChIKeyNBSAMMNMVMZTKK-KBMIEXCESA-N
MW465.53 g/mol
LogP2.98
Rot. Bonds5

About 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile

4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 90350480) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile
PubChem CID90350480
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Name4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CCN2CCN3C[C@H](c4ccc5c(c4C)COC5=O)OC[C@H]3C2)c(F)cc1C#N
InChIInChI=1S/C26H28FN3O4/c1-16-20(3-4-21-22(16)15-34-26(21)31)25-13-30-8-7-29(12-19(30)14-33-25)6-5-17-10-24(32-2)18(11-28)9-23(17)27/h3-4,9-10,19,25H,5-8,12-15H2,1-2H3/t19-,25-/m1/s1
InChIKeyNBSAMMNMVMZTKK-KBMIEXCESA-N
XLogP2.98
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile (CID 90350480) is 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile is COc1cc(CCN2CCN3C[C@H](c4ccc5c(c4C)COC5=O)OC[C@H]3C2)c(F)cc1C#N.
What is the InChIKey of 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is NBSAMMNMVMZTKK-KBMIEXCESA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-16-20(3-4-21-22(16)15-34-26(21)31)25-13-30-8-7-29(12-19(30)14-33-25)6-5-17-10-24(32-2)18(11-28)9-23(17)27/h3-4,9-10,19,25H,5-8,12-15H2,1-2H3/t19-,25-/m1/s1.
What are the key properties of 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile?
4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 465.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,9aR)-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]ethyl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 90350480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).