4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol

C18H24FN3O3 — CID 132777419

IUPAC4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCn1cc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H24FN3O3/c1-2-22-11-15(9-20-22)10-21-6-7-24-13-18(23,12-21)14-25-17-5-3-4-16(19)8-17/h3-5,8-9,11,23H,2,6-7,10,12-14H2,1H3
InChIKeyOKRWLAWRMWTSNC-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.68
Rot. Bonds6

About 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol

4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132777419) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132777419
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCn1cc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cn1
InChIInChI=1S/C18H24FN3O3/c1-2-22-11-15(9-20-22)10-21-6-7-24-13-18(23,12-21)14-25-17-5-3-4-16(19)8-17/h3-5,8-9,11,23H,2,6-7,10,12-14H2,1H3
InChIKeyOKRWLAWRMWTSNC-UHFFFAOYSA-N
XLogP1.68
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150
4-[(2-methoxypyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132777297
6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768572
4-[[1-(3-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132772335
6-[(3-chlorophenoxy)methyl]-4-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773020
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
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-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 155992483
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 46957535
6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol (CID 132777419) is 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol is CCn1cc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is OKRWLAWRMWTSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-2-22-11-15(9-20-22)10-21-6-7-24-13-18(23,12-21)14-25-17-5-3-4-16(19)8-17/h3-5,8-9,11,23H,2,6-7,10,12-14H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 349.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132777419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).