3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol

C18H20N2O2 — CID 67458531

IUPAC3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol
SMILESOc1cccc(-c2ccc3c(c2)N2CCNCC2CCO3)c1
InChIInChI=1S/C18H20N2O2/c21-16-3-1-2-13(10-16)14-4-5-18-17(11-14)20-8-7-19-12-15(20)6-9-22-18/h1-5,10-11,15,19,21H,6-9,12H2
InChIKeyHLCWJPRJSIXEBW-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.62
Rot. Bonds1

About 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol

3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol (PubChem CID 67458531) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol
PubChem CID67458531
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol
SMILESOc1cccc(-c2ccc3c(c2)N2CCNCC2CCO3)c1
InChIInChI=1S/C18H20N2O2/c21-16-3-1-2-13(10-16)14-4-5-18-17(11-14)20-8-7-19-12-15(20)6-9-22-18/h1-5,10-11,15,19,21H,6-9,12H2
InChIKeyHLCWJPRJSIXEBW-UHFFFAOYSA-N
XLogP2.62
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol?
The IUPAC name of 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol (CID 67458531) is 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol.
What is the SMILES notation for 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol?
The canonical SMILES for 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol is Oc1cccc(-c2ccc3c(c2)N2CCNCC2CCO3)c1.
What is the InChIKey of 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol?
The InChIKey is HLCWJPRJSIXEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-16-3-1-2-13(10-16)14-4-5-18-17(11-14)20-8-7-19-12-15(20)6-9-22-18/h1-5,10-11,15,19,21H,6-9,12H2.
What are the key properties of 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol?
3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol has a molecular weight of 296.37 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol is sourced from PubChem (CID 67458531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).