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

C18H29N3O2S — CID 97403379

IUPAC1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CCN1CCO[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2C1
InChIInChI=1S/C18H29N3O2S/c1-19(2)6-7-20-8-9-23-17-13-21(5-3-16(17)12-20)18(22)11-15-4-10-24-14-15/h4,10,14,16-17H,3,5-9,11-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPSHIOTPWXZRWCA-IAGOWNOFSA-N
MW351.52 g/mol
LogP1.40
Rot. Bonds5

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

1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone (PubChem CID 97403379) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
PubChem CID97403379
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CCN1CCO[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2C1
InChIInChI=1S/C18H29N3O2S/c1-19(2)6-7-20-8-9-23-17-13-21(5-3-16(17)12-20)18(22)11-15-4-10-24-14-15/h4,10,14,16-17H,3,5-9,11-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPSHIOTPWXZRWCA-IAGOWNOFSA-N
XLogP1.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 2123310
N-Methyl-N-[(oxan-4-YL)methyl]-2-(thiophen-3-YL)acetamide
CID 91914991
1-[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 97403427
1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97420748
1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421627
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421653
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 97508940
1-[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 97508954
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 97511305
1-[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone
CID 97511328
[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-thiophen-2-ylmethanone
CID 97511342
4,5-Dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118738884

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone (CID 97403379) is 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone is CN(C)CCN1CCO[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone?
The InChIKey is PSHIOTPWXZRWCA-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-19(2)6-7-20-8-9-23-17-13-21(5-3-16(17)12-20)18(22)11-15-4-10-24-14-15/h4,10,14,16-17H,3,5-9,11-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-3-ylethanone?
1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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 351.52 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-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 97403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).