4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile

C25H26FN3O4 — CID 90350558

IUPAC4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
SMILESCc1c([C@@H](O)CN2CCN3C[C@@H](c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O4/c1-15-19(4-5-20-21(15)14-33-25(20)31)23(30)11-28-6-7-29-12-24(32-13-18(29)10-28)16-2-3-17(9-27)22(26)8-16/h2-5,8,18,23-24,30H,6-7,10-14H2,1H3/t18-,23+,24+/m1/s1
InChIKeyTYJKVGIRAGJXSW-DKLXNKCPSA-N
MW451.50 g/mol
LogP2.47
Rot. Bonds4

About 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile

4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile (PubChem CID 90350558) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
PubChem CID90350558
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
SMILESCc1c([C@@H](O)CN2CCN3C[C@@H](c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O4/c1-15-19(4-5-20-21(15)14-33-25(20)31)23(30)11-28-6-7-29-12-24(32-13-18(29)10-28)16-2-3-17(9-27)22(26)8-16/h2-5,8,18,23-24,30H,6-7,10-14H2,1H3/t18-,23+,24+/m1/s1
InChIKeyTYJKVGIRAGJXSW-DKLXNKCPSA-N
XLogP2.47
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile (CID 90350558) is 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile is Cc1c([C@@H](O)CN2CCN3C[C@@H](c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile?
The InChIKey is TYJKVGIRAGJXSW-DKLXNKCPSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-15-19(4-5-20-21(15)14-33-25(20)31)23(30)11-28-6-7-29-12-24(32-13-18(29)10-28)16-2-3-17(9-27)22(26)8-16/h2-5,8,18,23-24,30H,6-7,10-14H2,1H3/t18-,23+,24+/m1/s1.
What are the key properties of 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile?
4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile has a molecular weight of 451.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90350558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).