2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone

C18H23NO3 — CID 95138656

IUPAC2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
SMILESCOc1ccc2c(CC(=O)N3CCC[C@@H](C)CC3)coc2c1
InChIInChI=1S/C18H23NO3/c1-13-4-3-8-19(9-7-13)18(20)10-14-12-22-17-11-15(21-2)5-6-16(14)17/h5-6,11-13H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyZISAPXRKBYGYST-CYBMUJFWSA-N
MW301.39 g/mol
LogP3.63
Rot. Bonds3

About 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone

2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone (PubChem CID 95138656) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
PubChem CID95138656
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
SMILESCOc1ccc2c(CC(=O)N3CCC[C@@H](C)CC3)coc2c1
InChIInChI=1S/C18H23NO3/c1-13-4-3-8-19(9-7-13)18(20)10-14-12-22-17-11-15(21-2)5-6-16(14)17/h5-6,11-13H,3-4,7-10H2,1-2H3/t13-/m1/s1
InChIKeyZISAPXRKBYGYST-CYBMUJFWSA-N
XLogP3.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
CID 110488784
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 55474754
1-[4-(2-aminoethyl)-4-hydroxypiperidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 136560958
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
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-[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 96530007

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone?
The IUPAC name of 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone (CID 95138656) is 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone?
The canonical SMILES for 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone is COc1ccc2c(CC(=O)N3CCC[C@@H](C)CC3)coc2c1.
What is the InChIKey of 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone?
The InChIKey is ZISAPXRKBYGYST-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-4-3-8-19(9-7-13)18(20)10-14-12-22-17-11-15(21-2)5-6-16(14)17/h5-6,11-13H,3-4,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone?
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone has a molecular weight of 301.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone is sourced from PubChem (CID 95138656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).