[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone

C21H22N2O4 — CID 124949194

IUPAC[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C21H22N2O4/c1-25-20-18(5-3-8-22-20)21(24)23-9-11-26-14-15(13-23)12-16-4-2-6-19-17(16)7-10-27-19/h2-8,10,15H,9,11-14H2,1H3/t15-/m0/s1
InChIKeyCSFRUQCBRPVSBU-HNNXBMFYSA-N
MW366.42 g/mol
LogP3.17
Rot. Bonds4

About [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone

[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 124949194) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID124949194
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C21H22N2O4/c1-25-20-18(5-3-8-22-20)21(24)23-9-11-26-14-15(13-23)12-16-4-2-6-19-17(16)7-10-27-19/h2-8,10,15H,9,11-14H2,1H3/t15-/m0/s1
InChIKeyCSFRUQCBRPVSBU-HNNXBMFYSA-N
XLogP3.17
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125012229
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 129456252
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125018974
[6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110111232
(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563
[6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773225
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 129458227

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone (CID 124949194) is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1.
What is the InChIKey of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is CSFRUQCBRPVSBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-20-18(5-3-8-22-20)21(24)23-9-11-26-14-15(13-23)12-16-4-2-6-19-17(16)7-10-27-19/h2-8,10,15H,9,11-14H2,1H3/t15-/m0/s1.
What are the key properties of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone?
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 366.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 124949194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).