1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone

C17H26N2O3S — CID 124789899

IUPAC1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2C1
InChIInChI=1S/C17H26N2O3S/c1-21-8-6-18-7-9-22-16-13-19(5-4-14(16)12-18)17(20)11-15-3-2-10-23-15/h2-3,10,14,16H,4-9,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyGQDPLVUFVHJHCH-HOCLYGCPSA-N
MW338.47 g/mol
LogP1.49
Rot. Bonds5

About 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone

1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone (PubChem CID 124789899) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
PubChem CID124789899
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2C1
InChIInChI=1S/C17H26N2O3S/c1-21-8-6-18-7-9-22-16-13-19(5-4-14(16)12-18)17(20)11-15-3-2-10-23-15/h2-3,10,14,16H,4-9,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyGQDPLVUFVHJHCH-HOCLYGCPSA-N
XLogP1.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-2-ylethanone
CID 97420419
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97388836
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293165
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 108536457
1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
CID 131696958
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
1-[(5aS,9aR)-4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
CID 124808175

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone (CID 124789899) is 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone is COCCN1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2C1.
What is the InChIKey of 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
The InChIKey is GQDPLVUFVHJHCH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-21-8-6-18-7-9-22-16-13-19(5-4-14(16)12-18)17(20)11-15-3-2-10-23-15/h2-3,10,14,16H,4-9,11-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone?
1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone has a molecular weight of 338.47 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124789899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).