4-[(3R,9aS)-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]-2,6-difluorobenzonitrile

C25H25F2N3O4 — CID 90350522

IUPAC4-[(3R,9aS)-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]-2,6-difluorobenzonitrile
SMILESCc1c([C@@H](O)CN2CCN3C[C@@H](c4cc(F)c(C#N)c(F)c4)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H25F2N3O4/c1-14-17(2-3-18-20(14)13-34-25(18)32)23(31)10-29-4-5-30-11-24(33-12-16(30)9-29)15-6-21(26)19(8-28)22(27)7-15/h2-3,6-7,16,23-24,31H,4-5,9-13H2,1H3/t16-,23-,24-/m0/s1
InChIKeyXYDCTPCXEUVMMQ-ZCWWJEROSA-N
MW469.49 g/mol
LogP2.61
Rot. Bonds4

About 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile

4-[(3R,9aS)-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]-2,6-difluorobenzonitrile (PubChem CID 90350522) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3R,9aS)-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]-2,6-difluorobenzonitrile
PubChem CID90350522
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name4-[(3R,9aS)-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]-2,6-difluorobenzonitrile
SMILESCc1c([C@@H](O)CN2CCN3C[C@@H](c4cc(F)c(C#N)c(F)c4)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H25F2N3O4/c1-14-17(2-3-18-20(14)13-34-25(18)32)23(31)10-29-4-5-30-11-24(33-12-16(30)9-29)15-6-21(26)19(8-28)22(27)7-15/h2-3,6-7,16,23-24,31H,4-5,9-13H2,1H3/t16-,23-,24-/m0/s1
InChIKeyXYDCTPCXEUVMMQ-ZCWWJEROSA-N
XLogP2.61
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile (CID 90350522) is 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile is Cc1c([C@@H](O)CN2CCN3C[C@@H](c4cc(F)c(C#N)c(F)c4)OC[C@@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile?
The InChIKey is XYDCTPCXEUVMMQ-ZCWWJEROSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-14-17(2-3-18-20(14)13-34-25(18)32)23(31)10-29-4-5-30-11-24(33-12-16(30)9-29)15-6-21(26)19(8-28)22(27)7-15/h2-3,6-7,16,23-24,31H,4-5,9-13H2,1H3/t16-,23-,24-/m0/s1.
What are the key properties of 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile?
4-[(3R,9aS)-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]-2,6-difluorobenzonitrile has a molecular weight of 469.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,9aS)-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]-2,6-difluorobenzonitrile is sourced from PubChem (CID 90350522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).