1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone

C21H28N2O3 — CID 99783135

IUPAC1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCN4CCOC[C@H]4C3)c2cc1C(C)C
InChIInChI=1S/C21H28N2O3/c1-14(2)18-10-19-16(12-26-20(19)8-15(18)3)9-21(24)23-5-4-22-6-7-25-13-17(22)11-23/h8,10,12,14,17H,4-7,9,11,13H2,1-3H3/t17-/m1/s1
InChIKeyCAJQNDJWPZZFQF-QGZVFWFLSA-N
MW356.47 g/mol
LogP2.95
Rot. Bonds3

About 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone

1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone (PubChem CID 99783135) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
PubChem CID99783135
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCN4CCOC[C@H]4C3)c2cc1C(C)C
InChIInChI=1S/C21H28N2O3/c1-14(2)18-10-19-16(12-26-20(19)8-15(18)3)9-21(24)23-5-4-22-6-7-25-13-17(22)11-23/h8,10,12,14,17H,4-7,9,11,13H2,1-3H3/t17-/m1/s1
InChIKeyCAJQNDJWPZZFQF-QGZVFWFLSA-N
XLogP2.95
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]morpholin-2-yl]acetic acid
CID 119248557
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CID 55566568
1-(4-methylidenepiperidin-1-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 56537953
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3924611
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-[3-(2-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 126805862
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 33461193
1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 60607197
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 128985521
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
CID 52760830
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]acetamide
CID 86933184
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119576743

Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone (CID 99783135) is 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone is Cc1cc2occ(CC(=O)N3CCN4CCOC[C@H]4C3)c2cc1C(C)C.
What is the InChIKey of 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The InChIKey is CAJQNDJWPZZFQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(2)18-10-19-16(12-26-20(19)8-15(18)3)9-21(24)23-5-4-22-6-7-25-13-17(22)11-23/h8,10,12,14,17H,4-7,9,11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 99783135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).