2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile

C21H23N3O — CID 155914642

IUPAC2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23N3O/c22-12-18-8-4-5-9-19(18)13-23-10-11-24-20(14-23)15-25-16-21(24)17-6-2-1-3-7-17/h1-9,20-21H,10-11,13-16H2/t20-,21-/m1/s1
InChIKeyWTBIMNFZAPBJAI-NHCUHLMSSA-N
MW333.44 g/mol
LogP2.82
Rot. Bonds3

About 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile

2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile (PubChem CID 155914642) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
PubChem CID155914642
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23N3O/c22-12-18-8-4-5-9-19(18)13-23-10-11-24-20(14-23)15-25-16-21(24)17-6-2-1-3-7-17/h1-9,20-21H,10-11,13-16H2/t20-,21-/m1/s1
InChIKeyWTBIMNFZAPBJAI-NHCUHLMSSA-N
XLogP2.82
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile (CID 155914642) is 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile?
The InChIKey is WTBIMNFZAPBJAI-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H23N3O/c22-12-18-8-4-5-9-19(18)13-23-10-11-24-20(14-23)15-25-16-21(24)17-6-2-1-3-7-17/h1-9,20-21H,10-11,13-16H2/t20-,21-/m1/s1.
What are the key properties of 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile?
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 155914642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).