2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol

C24H26N2O5 — CID 110219940

IUPAC2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCCCC2c2cc(-c3ccc4c(c3)OCO4)on2)c(O)c1
InChIInChI=1S/C24H26N2O5/c1-28-18-8-6-17(21(27)12-18)14-26-10-4-2-3-5-20(26)19-13-23(31-25-19)16-7-9-22-24(11-16)30-15-29-22/h6-9,11-13,20,27H,2-5,10,14-15H2,1H3
InChIKeyYGDPKRDUPAIFOA-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.90
Rot. Bonds5

About 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol

2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol (PubChem CID 110219940) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
PubChem CID110219940
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCCCCC2c2cc(-c3ccc4c(c3)OCO4)on2)c(O)c1
InChIInChI=1S/C24H26N2O5/c1-28-18-8-6-17(21(27)12-18)14-26-10-4-2-3-5-20(26)19-13-23(31-25-19)16-7-9-22-24(11-16)30-15-29-22/h6-9,11-13,20,27H,2-5,10,14-15H2,1H3
InChIKeyYGDPKRDUPAIFOA-UHFFFAOYSA-N
XLogP4.90
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 92577440
5-methoxy-2-[[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732084
5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 110219921
4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 92598162
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 92571987
2-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732581
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
4-methoxy-2-[(2-methylazepan-1-yl)methyl]phenol
CID 82980507
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol (CID 110219940) is 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCCCCC2c2cc(-c3ccc4c(c3)OCO4)on2)c(O)c1.
What is the InChIKey of 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol?
The InChIKey is YGDPKRDUPAIFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-28-18-8-6-17(21(27)12-18)14-26-10-4-2-3-5-20(26)19-13-23(31-25-19)16-7-9-22-24(11-16)30-15-29-22/h6-9,11-13,20,27H,2-5,10,14-15H2,1H3.
What are the key properties of 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol?
2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol has a molecular weight of 422.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 110219940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).