1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one

C12H22N2O2 — CID 121199983

IUPAC1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCC(C)CN1C(=O)COCC2CNCCC21
InChIInChI=1S/C12H22N2O2/c1-9(2)6-14-11-3-4-13-5-10(11)7-16-8-12(14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyFSQUZBPXIYJJPH-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds2

About 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one

1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (PubChem CID 121199983) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
PubChem CID121199983
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one
SMILESCC(C)CN1C(=O)COCC2CNCCC21
InChIInChI=1S/C12H22N2O2/c1-9(2)6-14-11-3-4-13-5-10(11)7-16-8-12(14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyFSQUZBPXIYJJPH-UHFFFAOYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The IUPAC name of 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one (CID 121199983) is 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is CC(C)CN1C(=O)COCC2CNCCC21.
What is the InChIKey of 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
The InChIKey is FSQUZBPXIYJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)6-14-11-3-4-13-5-10(11)7-16-8-12(14)15/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one?
1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5a,6,7,8,9,9a-hexahydro-5H-pyrido[4,3-e][1,4]oxazepin-2-one is sourced from PubChem (CID 121199983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).