[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone

C16H28N2O3 — CID 110196093

IUPAC[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone
SMILESCOCCN1CCOC[C@H]2CCN(C(=O)C3CCC3)C[C@H]21
InChIInChI=1S/C16H28N2O3/c1-20-9-7-17-8-10-21-12-14-5-6-18(11-15(14)17)16(19)13-3-2-4-13/h13-15H,2-12H2,1H3/t14-,15-/m1/s1
InChIKeyMSHSGDYICLQXOQ-HUUCEWRRSA-N
MW296.41 g/mol
LogP0.98
Rot. Bonds4

About [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone

[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone (PubChem CID 110196093) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone
PubChem CID110196093
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone
SMILESCOCCN1CCOC[C@H]2CCN(C(=O)C3CCC3)C[C@H]21
InChIInChI=1S/C16H28N2O3/c1-20-9-7-17-8-10-21-12-14-5-6-18(11-15(14)17)16(19)13-3-2-4-13/h13-15H,2-12H2,1H3/t14-,15-/m1/s1
InChIKeyMSHSGDYICLQXOQ-HUUCEWRRSA-N
XLogP0.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone?
The IUPAC name of [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone (CID 110196093) is [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone.
What is the SMILES notation for [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone?
The canonical SMILES for [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone is COCCN1CCOC[C@H]2CCN(C(=O)C3CCC3)C[C@H]21.
What is the InChIKey of [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone?
The InChIKey is MSHSGDYICLQXOQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-20-9-7-17-8-10-21-12-14-5-6-18(11-15(14)17)16(19)13-3-2-4-13/h13-15H,2-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone?
[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone has a molecular weight of 296.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-cyclobutylmethanone is sourced from PubChem (CID 110196093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).