1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

C18H21NO4 — CID 94487184

IUPAC1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCO[C@@H]4CCC[C@H]43)coc2c1
InChIInChI=1S/C18H21NO4/c1-21-13-5-6-14-12(11-23-17(14)10-13)9-18(20)19-7-8-22-16-4-2-3-15(16)19/h5-6,10-11,15-16H,2-4,7-9H2,1H3/t15-,16-/m1/s1
InChIKeyVJABZUJZNHFJLY-HZPDHXFCSA-N
MW315.37 g/mol
LogP2.76
Rot. Bonds3

About 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 94487184) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID94487184
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCO[C@@H]4CCC[C@H]43)coc2c1
InChIInChI=1S/C18H21NO4/c1-21-13-5-6-14-12(11-23-17(14)10-13)9-18(20)19-7-8-22-16-4-2-3-15(16)19/h5-6,10-11,15-16H,2-4,7-9H2,1H3/t15-,16-/m1/s1
InChIKeyVJABZUJZNHFJLY-HZPDHXFCSA-N
XLogP2.76
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
3-[(2R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidin-2-yl]propanoic acid
CID 97338925
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 112766874
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 94487425
1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107505
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 128984784
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
CID 124801092

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (CID 94487184) is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is COc1ccc2c(CC(=O)N3CCO[C@@H]4CCC[C@H]43)coc2c1.
What is the InChIKey of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is VJABZUJZNHFJLY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21NO4/c1-21-13-5-6-14-12(11-23-17(14)10-13)9-18(20)19-7-8-22-16-4-2-3-15(16)19/h5-6,10-11,15-16H,2-4,7-9H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 315.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 94487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).