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

C25H24FN3O5 — CID 76900721

IUPAC4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)c(F)cc1C#N
InChIInChI=1S/C25H24FN3O5/c1-32-22-8-16(21(26)7-17(22)10-27)9-24(30)29-5-4-28-12-23(33-14-19(28)11-29)15-2-3-20-18(6-15)13-34-25(20)31/h2-3,6-8,19,23H,4-5,9,11-14H2,1H3/t19-,23-/m0/s1
InChIKeyPBWVSJISMRJUGQ-CVDCTZTESA-N
MW465.48 g/mol
LogP2.20
Rot. Bonds4

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

4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 76900721) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
PubChem CID76900721
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)c(F)cc1C#N
InChIInChI=1S/C25H24FN3O5/c1-32-22-8-16(21(26)7-17(22)10-27)9-24(30)29-5-4-28-12-23(33-14-19(28)11-29)15-2-3-20-18(6-15)13-34-25(20)31/h2-3,6-8,19,23H,4-5,9,11-14H2,1H3/t19-,23-/m0/s1
InChIKeyPBWVSJISMRJUGQ-CVDCTZTESA-N
XLogP2.20
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile (CID 76900721) is 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile is COc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)COC5=O)OC[C@@H]3C2)c(F)cc1C#N.
What is the InChIKey of 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is PBWVSJISMRJUGQ-CVDCTZTESA-N. The full InChI is InChI=1S/C25H24FN3O5/c1-32-22-8-16(21(26)7-17(22)10-27)9-24(30)29-5-4-28-12-23(33-14-19(28)11-29)15-2-3-20-18(6-15)13-34-25(20)31/h2-3,6-8,19,23H,4-5,9,11-14H2,1H3/t19-,23-/m0/s1.
What are the key properties of 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 465.48 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,9aS)-3-(1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 76900721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).