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

C25H24FN3O4 — CID 76901100

IUPAC3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C25H24FN3O4/c1-15-19(4-5-22(26)21(15)10-27)23-12-28-6-7-29(11-18(28)14-32-23)24(30)9-16-2-3-20-17(8-16)13-33-25(20)31/h2-5,8,18,23H,6-7,9,11-14H2,1H3/t18-,23-/m0/s1
InChIKeyXSXKOPCJHSZPIS-MBSDFSHPSA-N
MW449.48 g/mol
LogP2.50
Rot. Bonds3

About 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile

3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 76901100) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID76901100
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C25H24FN3O4/c1-15-19(4-5-22(26)21(15)10-27)23-12-28-6-7-29(11-18(28)14-32-23)24(30)9-16-2-3-20-17(8-16)13-33-25(20)31/h2-5,8,18,23H,6-7,9,11-14H2,1H3/t18-,23-/m0/s1
InChIKeyXSXKOPCJHSZPIS-MBSDFSHPSA-N
XLogP2.50
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The IUPAC name of 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 76901100) is 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The canonical SMILES for 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)ccc(F)c1C#N.
What is the InChIKey of 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is XSXKOPCJHSZPIS-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-15-19(4-5-22(26)21(15)10-27)23-12-28-6-7-29(11-18(28)14-32-23)24(30)9-16-2-3-20-17(8-16)13-33-25(20)31/h2-5,8,18,23H,6-7,9,11-14H2,1H3/t18-,23-/m0/s1.
What are the key properties of 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile has a molecular weight of 449.48 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9aS)-8-[2-(1-oxo-3H-2-benzofuran-5-yl)acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 76901100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).