(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C14H18N2O3S — CID 97419287

IUPAC(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]12
InChIInChI=1S/C14H18N2O3S/c17-13(8-10-2-1-7-20-10)16-5-3-11-12(9-16)19-6-4-15-14(11)18/h1-2,7,11-12H,3-6,8-9H2,(H,15,18)/t11-,12+/m1/s1
InChIKeyBASTYZBTYRSSAZ-NEPJUHHUSA-N
MW294.38 g/mol
LogP0.65
Rot. Bonds2

About (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419287) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419287
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]12
InChIInChI=1S/C14H18N2O3S/c17-13(8-10-2-1-7-20-10)16-5-3-11-12(9-16)19-6-4-15-14(11)18/h1-2,7,11-12H,3-6,8-9H2,(H,15,18)/t11-,12+/m1/s1
InChIKeyBASTYZBTYRSSAZ-NEPJUHHUSA-N
XLogP0.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-(morpholin-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
CID 670829
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
(5aR,9aR)-8-(thiophene-2-carbonyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419286
(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419309
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
N-[3-(morpholin-4-yl)propyl]-2-(thiophen-2-yl)acetamide
CID 2582267
N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-2-(thiophen-2-yl)acetamide
CID 16895530
1-[4-(Morpholin-4-ylmethyl)azepan-1-yl]-2-thiophen-2-ylethanone
CID 124042404
1-[4-[(2,6-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53562535
N-[(Oxan-4-YL)methyl]-2-(thiophen-2-YL)acetamide
CID 91905146
N-[2-(3-methylthiophen-2-yl)ethyl]-2-[(2S)-morpholin-2-yl]acetamide
CID 125041711

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419287) is (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is BASTYZBTYRSSAZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(8-10-2-1-7-20-10)16-5-3-11-12(9-16)19-6-4-15-14(11)18/h1-2,7,11-12H,3-6,8-9H2,(H,15,18)/t11-,12+/m1/s1.
What are the key properties of (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 294.38 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(2-thiophen-2-ylacetyl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).