6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol

C25H30ClN3O4 — CID 132773420

IUPAC6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
SMILESOC1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1
InChIInChI=1S/C25H30ClN3O4/c26-22-6-8-23(9-7-22)33-20-25(30)18-28(13-15-31-19-25)17-21-4-1-5-24(16-21)32-14-3-12-29-11-2-10-27-29/h1-2,4-11,16,30H,3,12-15,17-20H2
InChIKeyVEUPVAGNQJLSKB-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.65
Rot. Bonds10

About 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol

6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol (PubChem CID 132773420) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
PubChem CID132773420
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
SMILESOC1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1
InChIInChI=1S/C25H30ClN3O4/c26-22-6-8-23(9-7-22)33-20-25(30)18-28(13-15-31-19-25)17-21-4-1-5-24(16-21)32-14-3-12-29-11-2-10-27-29/h1-2,4-11,16,30H,3,12-15,17-20H2
InChIKeyVEUPVAGNQJLSKB-UHFFFAOYSA-N
XLogP3.65
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 155992483
3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
CID 132772135
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767785
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656
4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132766411
(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol
CID 155993505
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150
4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777419

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol (CID 132773420) is 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol is OC1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is VEUPVAGNQJLSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c26-22-6-8-23(9-7-22)33-20-25(30)18-28(13-15-31-19-25)17-21-4-1-5-24(16-21)32-14-3-12-29-11-2-10-27-29/h1-2,4-11,16,30H,3,12-15,17-20H2.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol?
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 471.99 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132773420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).