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

C18H23N3O4 — CID 132764680

IUPAC[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
SMILESCc1ccccc1OCC1(O)COCCN(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C18H23N3O4/c1-14-5-3-4-6-16(14)25-12-18(23)10-21(7-8-24-11-18)17(22)15-9-20(2)13-19-15/h3-6,9,13,23H,7-8,10-12H2,1-2H3
InChIKeyVWHANQOGULYZLX-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.01
Rot. Bonds4

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

[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 132764680) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID132764680
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
SMILESCc1ccccc1OCC1(O)COCCN(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C18H23N3O4/c1-14-5-3-4-6-16(14)25-12-18(23)10-21(7-8-24-11-18)17(22)15-9-20(2)13-19-15/h3-6,9,13,23H,7-8,10-12H2,1-2H3
InChIKeyVWHANQOGULYZLX-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

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Related Compounds

[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 155992805
(2,5-dimethyl-1,3-thiazol-4-yl)-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methanone
CID 155992819
1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132765216
3-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948174
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
CID 132764545
4-(1-ethylpiperidin-4-yl)-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777404
4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132765235
[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132764679
(2-fluorophenyl)-[6-hydroxy-6-(phenoxymethyl)-1,4-oxazepan-4-yl]methanone
CID 132770536
1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764594
3-[(2-methylphenoxy)methyl]-1-(oxan-4-ylmethyl)piperidin-3-ol
CID 132948444
(1-methylimidazol-4-yl)-[(3R)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 124614411

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone (CID 132764680) is [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone is Cc1ccccc1OCC1(O)COCCN(C(=O)c2cn(C)cn2)C1.
What is the InChIKey of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is VWHANQOGULYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-14-5-3-4-6-16(14)25-12-18(23)10-21(7-8-24-11-18)17(22)15-9-20(2)13-19-15/h3-6,9,13,23H,7-8,10-12H2,1-2H3.
What are the key properties of [6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone?
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-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-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 132764680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).