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

C17H24N2O2S — CID 124808175

IUPAC1-[(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
SMILESC=CCN1CCO[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]2C1
InChIInChI=1S/C17H24N2O2S/c1-2-5-18-7-8-21-16-12-19(6-3-15(16)11-18)17(20)10-14-4-9-22-13-14/h2,4,9,13,15-16H,1,3,5-8,10-12H2/t15-,16-/m0/s1
InChIKeySUMLBXKWSISEQL-HOTGVXAUSA-N
MW320.46 g/mol
LogP2.03
Rot. Bonds4

About 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

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 (PubChem CID 124808175) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124808175
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(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
SMILESC=CCN1CCO[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]2C1
InChIInChI=1S/C17H24N2O2S/c1-2-5-18-7-8-21-16-12-19(6-3-15(16)11-18)17(20)10-14-4-9-22-13-14/h2,4,9,13,15-16H,1,3,5-8,10-12H2/t15-,16-/m0/s1
InChIKeySUMLBXKWSISEQL-HOTGVXAUSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
1-[(5aS,8aS)-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 97420350
2-(4-chloropyrazol-1-yl)-1-(4-prop-2-enyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)ethanone
CID 131688225
1-[(4aS,7aR)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 124805087
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
1-[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 97420456
(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125256649
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
1-[2-(2-aminoethyl)morpholin-4-yl]-2-thiophen-3-ylethanone;hydrochloride
CID 154908174
(5aR,9aS)-4-prop-2-enyl-N-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155854121
1-(2-pyridin-4-ylmorpholin-4-yl)-2-thiophen-3-ylethanone
CID 110102530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CCO[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is SUMLBXKWSISEQL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-2-5-18-7-8-21-16-12-19(6-3-15(16)11-18)17(20)10-14-4-9-22-13-14/h2,4,9,13,15-16H,1,3,5-8,10-12H2/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 320.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124808175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).