azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone

C18H22BrNO4 — CID 91958193

IUPACazepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
SMILESCOCCOc1cc(C(=O)N2CCCCCC2)cc2oc(Br)cc12
InChIInChI=1S/C18H22BrNO4/c1-22-8-9-23-15-10-13(11-16-14(15)12-17(19)24-16)18(21)20-6-4-2-3-5-7-20/h10-12H,2-9H2,1H3
InChIKeyJEXTUJARSJVTIJ-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.24
Rot. Bonds5

About azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone

azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone (PubChem CID 91958193) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
PubChem CID91958193
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Nameazepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
SMILESCOCCOc1cc(C(=O)N2CCCCCC2)cc2oc(Br)cc12
InChIInChI=1S/C18H22BrNO4/c1-22-8-9-23-15-10-13(11-16-14(15)12-17(19)24-16)18(21)20-6-4-2-3-5-7-20/h10-12H,2-9H2,1H3
InChIKeyJEXTUJARSJVTIJ-UHFFFAOYSA-N
XLogP4.24
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 91958184
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 91958185
(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
CID 91958137
ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
CID 91958134
2-bromo-4-(2-methoxyethoxy)-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958157
azepan-1-yl-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 91958893
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
2-bromo-4-methoxy-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958080
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 9268397

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone?
The IUPAC name of azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone (CID 91958193) is azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone is COCCOc1cc(C(=O)N2CCCCCC2)cc2oc(Br)cc12.
What is the InChIKey of azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone?
The InChIKey is JEXTUJARSJVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-22-8-9-23-15-10-13(11-16-14(15)12-17(19)24-16)18(21)20-6-4-2-3-5-7-20/h10-12H,2-9H2,1H3.
What are the key properties of azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone?
azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone has a molecular weight of 396.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 91958193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).