6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol

C27H34FN3O5 — CID 132768572

IUPAC6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCOc1ccc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1C
InChIInChI=1S/C27H34FN3O5/c1-21-29-9-11-31(21)10-4-13-35-26-15-22(7-8-25(26)33-2)17-30-12-14-34-19-27(32,18-30)20-36-24-6-3-5-23(28)16-24/h3,5-9,11,15-16,32H,4,10,12-14,17-20H2,1-2H3
InChIKeyLUORGJXCSQAIGP-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.45
Rot. Bonds11

About 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol

6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol (PubChem CID 132768572) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
PubChem CID132768572
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCOc1ccc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1C
InChIInChI=1S/C27H34FN3O5/c1-21-29-9-11-31(21)10-4-13-35-26-15-22(7-8-25(26)33-2)17-30-12-14-34-19-27(32,18-30)20-36-24-6-3-5-23(28)16-24/h3,5-9,11,15-16,32H,4,10,12-14,17-20H2,1-2H3
InChIKeyLUORGJXCSQAIGP-UHFFFAOYSA-N
XLogP3.45
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769429
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768569
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132769253
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
4-[(1-ethylpyrazol-4-yl)methyl]-6-[(3-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777419
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
CID 155992209

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol (CID 132768572) is 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol is COc1ccc(CN2CCOCC(O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1C.
What is the InChIKey of 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is LUORGJXCSQAIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-21-29-9-11-31(21)10-4-13-35-26-15-22(7-8-25(26)33-2)17-30-12-14-34-19-27(32,18-30)20-36-24-6-3-5-23(28)16-24/h3,5-9,11,15-16,32H,4,10,12-14,17-20H2,1-2H3.
What are the key properties of 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 499.58 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).