[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol

C15H22N4O3 — CID 70763047

IUPAC[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol
SMILESCc1ccc(-c2nnc(CN3CCOCC(CO)C3)o2)n1C
InChIInChI=1S/C15H22N4O3/c1-11-3-4-13(18(11)2)15-17-16-14(22-15)8-19-5-6-21-10-12(7-19)9-20/h3-4,12,20H,5-10H2,1-2H3
InChIKeyWJOMJEYXEHVGGF-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.82
Rot. Bonds4

About [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol

[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol (PubChem CID 70763047) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol
PubChem CID70763047
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol
SMILESCc1ccc(-c2nnc(CN3CCOCC(CO)C3)o2)n1C
InChIInChI=1S/C15H22N4O3/c1-11-3-4-13(18(11)2)15-17-16-14(22-15)8-19-5-6-21-10-12(7-19)9-20/h3-4,12,20H,5-10H2,1-2H3
InChIKeyWJOMJEYXEHVGGF-UHFFFAOYSA-N
XLogP0.82
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol (CID 70763047) is [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol is Cc1ccc(-c2nnc(CN3CCOCC(CO)C3)o2)n1C.
What is the InChIKey of [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol?
The InChIKey is WJOMJEYXEHVGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11-3-4-13(18(11)2)15-17-16-14(22-15)8-19-5-6-21-10-12(7-19)9-20/h3-4,12,20H,5-10H2,1-2H3.
What are the key properties of [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol?
[4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol has a molecular weight of 306.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70763047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).