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

C15H28N2O3 — CID 110196094

IUPAC1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one
SMILESCOCCN1CCOC[C@H]2CCN(C(=O)C(C)C)C[C@H]21
InChIInChI=1S/C15H28N2O3/c1-12(2)15(18)17-5-4-13-11-20-9-7-16(6-8-19-3)14(13)10-17/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyIBBUAOYWYHUTTL-ZIAGYGMSSA-N
MW284.40 g/mol
LogP0.84
Rot. Bonds4

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

1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one (PubChem CID 110196094) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one
PubChem CID110196094
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one
SMILESCOCCN1CCOC[C@H]2CCN(C(=O)C(C)C)C[C@H]21
InChIInChI=1S/C15H28N2O3/c1-12(2)15(18)17-5-4-13-11-20-9-7-16(6-8-19-3)14(13)10-17/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyIBBUAOYWYHUTTL-ZIAGYGMSSA-N
XLogP0.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one (CID 110196094) is 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one is COCCN1CCOC[C@H]2CCN(C(=O)C(C)C)C[C@H]21.
What is the InChIKey of 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one?
The InChIKey is IBBUAOYWYHUTTL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12(2)15(18)17-5-4-13-11-20-9-7-16(6-8-19-3)14(13)10-17/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one?
1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one has a molecular weight of 284.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110196094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).