6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane

C26H32ClN3O4 — CID 155992209

IUPAC6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
SMILESCOC1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCn3ccnc3C)cc2)C1
InChIInChI=1S/C26H32ClN3O4/c1-21-28-10-11-30(21)13-15-33-24-8-6-22(7-9-24)17-29-12-14-32-19-26(18-29,31-2)20-34-25-5-3-4-23(27)16-25/h3-11,16H,12-15,17-20H2,1-2H3
InChIKeyZLHBVKPUAXMUBB-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.22
Rot. Bonds10

About 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane

6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane (PubChem CID 155992209) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
PubChem CID155992209
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
SMILESCOC1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCn3ccnc3C)cc2)C1
InChIInChI=1S/C26H32ClN3O4/c1-21-28-10-11-30(21)13-15-33-24-8-6-22(7-9-24)17-29-12-14-32-19-26(18-29,31-2)20-34-25-5-3-4-23(27)16-25/h3-11,16H,12-15,17-20H2,1-2H3
InChIKeyZLHBVKPUAXMUBB-UHFFFAOYSA-N
XLogP4.22
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane with MolForge

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Related Compounds

6-[(3-chlorophenoxy)methyl]-4-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773020
6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768572
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132767766
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
CID 129453505
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132766411
6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
1-[2-(4-methoxyphenoxy)ethyl]-2-methylimidazole
CID 887351
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768569

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane?
The IUPAC name of 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane (CID 155992209) is 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane.
What is the SMILES notation for 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane?
The canonical SMILES for 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane is COC1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCn3ccnc3C)cc2)C1.
What is the InChIKey of 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane?
The InChIKey is ZLHBVKPUAXMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-21-28-10-11-30(21)13-15-33-24-8-6-22(7-9-24)17-29-12-14-32-19-26(18-29,31-2)20-34-25-5-3-4-23(27)16-25/h3-11,16H,12-15,17-20H2,1-2H3.
What are the key properties of 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane?
6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane has a molecular weight of 486.01 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 155992209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).