2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol

C10H15NO2 — CID 130673707

IUPAC2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol
SMILESOCC[C@H]1COCCc2cccn21
InChIInChI=1S/C10H15NO2/c12-6-3-10-8-13-7-4-9-2-1-5-11(9)10/h1-2,5,10,12H,3-4,6-8H2/t10-/m0/s1
InChIKeyHEWWSQMUKJSRRO-JTQLQIEISA-N
MW181.24 g/mol
LogP0.98
Rot. Bonds2

About 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol

2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol (PubChem CID 130673707) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol.

Molecular Properties

Compound Name2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol
PubChem CID130673707
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol
SMILESOCC[C@H]1COCCc2cccn21
InChIInChI=1S/C10H15NO2/c12-6-3-10-8-13-7-4-9-2-1-5-11(9)10/h1-2,5,10,12H,3-4,6-8H2/t10-/m0/s1
InChIKeyHEWWSQMUKJSRRO-JTQLQIEISA-N
XLogP0.98
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol?
The IUPAC name of 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol (CID 130673707) is 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol.
What is the SMILES notation for 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol?
The canonical SMILES for 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol is OCC[C@H]1COCCc2cccn21.
What is the InChIKey of 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol?
The InChIKey is HEWWSQMUKJSRRO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15NO2/c12-6-3-10-8-13-7-4-9-2-1-5-11(9)10/h1-2,5,10,12H,3-4,6-8H2/t10-/m0/s1.
What are the key properties of 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol?
2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol has a molecular weight of 181.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]oxazepin-5-yl]ethanol is sourced from PubChem (CID 130673707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).