[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone

C21H22N2O3 — CID 110131994

IUPAC[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCOCC(Cc3ccc4ccoc4c3)C2)n1
InChIInChI=1S/C21H22N2O3/c1-15-3-2-4-19(22-15)21(24)23-8-10-25-14-17(13-23)11-16-5-6-18-7-9-26-20(18)12-16/h2-7,9,12,17H,8,10-11,13-14H2,1H3
InChIKeyOAYIIWWGDTUQAT-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds3

About [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone

[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 110131994) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID110131994
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCOCC(Cc3ccc4ccoc4c3)C2)n1
InChIInChI=1S/C21H22N2O3/c1-15-3-2-4-19(22-15)21(24)23-8-10-25-14-17(13-23)11-16-5-6-18-7-9-26-20(18)12-16/h2-7,9,12,17H,8,10-11,13-14H2,1H3
InChIKeyOAYIIWWGDTUQAT-UHFFFAOYSA-N
XLogP3.47
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124961912
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 132767555
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 129458227
2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511

Frequently Asked Questions

What is the IUPAC name of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone (CID 110131994) is [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCOCC(Cc3ccc4ccoc4c3)C2)n1.
What is the InChIKey of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is OAYIIWWGDTUQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-3-2-4-19(22-15)21(24)23-8-10-25-14-17(13-23)11-16-5-6-18-7-9-26-20(18)12-16/h2-7,9,12,17H,8,10-11,13-14H2,1H3.
What are the key properties of [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone?
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 110131994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).