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

C14H20N2O2S — CID 110196084

IUPAC[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone
SMILESCN1CCOC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C14H20N2O2S/c1-15-5-6-18-9-11-2-4-16(8-13(11)15)14(17)12-3-7-19-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyYBNRCICJSNVSRN-DGCLKSJQSA-N
MW280.39 g/mol
LogP1.54
Rot. Bonds1

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

[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone (PubChem CID 110196084) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone
PubChem CID110196084
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone
SMILESCN1CCOC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21
InChIInChI=1S/C14H20N2O2S/c1-15-5-6-18-9-11-2-4-16(8-13(11)15)14(17)12-3-7-19-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyYBNRCICJSNVSRN-DGCLKSJQSA-N
XLogP1.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone (CID 110196084) is [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone is CN1CCOC[C@H]2CCN(C(=O)c3ccsc3)C[C@H]21.
What is the InChIKey of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone?
The InChIKey is YBNRCICJSNVSRN-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15-5-6-18-9-11-2-4-16(8-13(11)15)14(17)12-3-7-19-10-12/h3,7,10-11,13H,2,4-6,8-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone?
[(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone has a molecular weight of 280.39 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aS)-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 110196084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).