[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone

C18H23N3O4 — CID 132764679

IUPAC[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1ccc(OCC2(O)COCCN(C(=O)c3nccn3C)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-14-3-5-15(6-4-14)25-13-18(23)11-21(9-10-24-12-18)17(22)16-19-7-8-20(16)2/h3-8,23H,9-13H2,1-2H3
InChIKeyYCJUMULGQXYLNP-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.01
Rot. Bonds4

About [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone

[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 132764679) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID132764679
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1ccc(OCC2(O)COCCN(C(=O)c3nccn3C)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-14-3-5-15(6-4-14)25-13-18(23)11-21(9-10-24-12-18)17(22)16-19-7-8-20(16)2/h3-8,23H,9-13H2,1-2H3
InChIKeyYCJUMULGQXYLNP-UHFFFAOYSA-N
XLogP1.01
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone with MolForge

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Related Compounds

4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
3-[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948175
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
CID 132764545
(2-fluorophenyl)-[6-hydroxy-6-(phenoxymethyl)-1,4-oxazepan-4-yl]methanone
CID 132770536
2-[3-hydroxy-3-[(4-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764303
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 132764680
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 124960013
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(oxan-4-yl)methanone
CID 132764813
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
[4-(1-methylimidazole-2-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 171318381
[2-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132776944

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone (CID 132764679) is [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone is Cc1ccc(OCC2(O)COCCN(C(=O)c3nccn3C)C2)cc1.
What is the InChIKey of [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is YCJUMULGQXYLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-14-3-5-15(6-4-14)25-13-18(23)11-21(9-10-24-12-18)17(22)16-19-7-8-20(16)2/h3-8,23H,9-13H2,1-2H3.
What are the key properties of [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone?
[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 345.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 132764679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).