5-[(3R,9aS)-8-[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

C25H26FN3O3 — CID 90350573

IUPAC5-[(3R,9aS)-8-[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(CCN2CCN3C[C@@H](c4ccc(F)c(C#N)c4)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O3/c1-16-17(2-4-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-3-5-23(26)19(10-18)11-27/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24-/m0/s1
InChIKeySXMRGLKBBZWLBA-RDPSFJRHSA-N
MW435.50 g/mol
LogP2.98
Rot. Bonds4

About 5-[(3R,9aS)-8-[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

5-[(3R,9aS)-8-[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 90350573) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[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 Name5-[(3R,9aS)-8-[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 CID90350573
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name5-[(3R,9aS)-8-[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(CCN2CCN3C[C@@H](c4ccc(F)c(C#N)c4)OC[C@@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O3/c1-16-17(2-4-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-3-5-23(26)19(10-18)11-27/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24-/m0/s1
InChIKeySXMRGLKBBZWLBA-RDPSFJRHSA-N
XLogP2.98
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3R,9aS)-8-[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 5-[(3R,9aS)-8-[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 5-[(3R,9aS)-8-[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 90350573) is 5-[(3R,9aS)-8-[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 5-[(3R,9aS)-8-[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 5-[(3R,9aS)-8-[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(CCN2CCN3C[C@@H](c4ccc(F)c(C#N)c4)OC[C@@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aS)-8-[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 SXMRGLKBBZWLBA-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-17(2-4-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-3-5-23(26)19(10-18)11-27/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[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?
5-[(3R,9aS)-8-[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 435.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aS)-8-[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 90350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).