1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone

C18H19NO3 — CID 166296473

IUPAC1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1cccc2c(CC(=O)N3C[C@@H]4C[C@H]3[C@H]3C[C@@H]43)coc12
InChIInChI=1S/C18H19NO3/c1-21-16-4-2-3-12-11(9-22-18(12)16)6-17(20)19-8-10-5-15(19)14-7-13(10)14/h2-4,9-10,13-15H,5-8H2,1H3/t10-,13-,14-,15-/m0/s1
InChIKeyYGWGPFNVXPKZRX-HJPIBITLSA-N
MW297.35 g/mol
LogP2.85
Rot. Bonds3

About 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone

1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 166296473) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID166296473
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1cccc2c(CC(=O)N3C[C@@H]4C[C@H]3[C@H]3C[C@@H]43)coc12
InChIInChI=1S/C18H19NO3/c1-21-16-4-2-3-12-11(9-22-18(12)16)6-17(20)19-8-10-5-15(19)14-7-13(10)14/h2-4,9-10,13-15H,5-8H2,1H3/t10-,13-,14-,15-/m0/s1
InChIKeyYGWGPFNVXPKZRX-HJPIBITLSA-N
XLogP2.85
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
1-(7-methoxy-1-benzofuran-3-yl)-3,3-dimethylbutan-2-one
CID 146470701
2-(7-methoxy-1-benzofuran-3-yl)ethanol
CID 22662935
(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
CID 146448333
2-(7-methoxy-1-benzofuran-3-yl)acetonitrile
CID 15618729
3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one
CID 67081726
2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 167742943
2-(6-fluoro-1-benzofuran-3-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120733108
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95281338
2-(1H-indol-3-yl)-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 78890809
[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
CID 18351826

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone (CID 166296473) is 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone is COc1cccc2c(CC(=O)N3C[C@@H]4C[C@H]3[C@H]3C[C@@H]43)coc12.
What is the InChIKey of 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is YGWGPFNVXPKZRX-HJPIBITLSA-N. The full InChI is InChI=1S/C18H19NO3/c1-21-16-4-2-3-12-11(9-22-18(12)16)6-17(20)19-8-10-5-15(19)14-7-13(10)14/h2-4,9-10,13-15H,5-8H2,1H3/t10-,13-,14-,15-/m0/s1.
What are the key properties of 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone?
1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 297.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 166296473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).