1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one

C20H28N4O3 — CID 86795606

IUPAC1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CCCN(Cc3noc(CC(C)C)n3)CC2=O)cc1
InChIInChI=1S/C20H28N4O3/c1-15(2)11-19-21-18(22-27-19)13-23-9-4-10-24(20(25)14-23)12-16-5-7-17(26-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3
InChIKeyGCRDXIXCHRUUNF-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.51
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one

1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one (PubChem CID 86795606) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one
PubChem CID86795606
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CCCN(Cc3noc(CC(C)C)n3)CC2=O)cc1
InChIInChI=1S/C20H28N4O3/c1-15(2)11-19-21-18(22-27-19)13-23-9-4-10-24(20(25)14-23)12-16-5-7-17(26-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3
InChIKeyGCRDXIXCHRUUNF-UHFFFAOYSA-N
XLogP2.51
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one (CID 86795606) is 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one is COc1ccc(CN2CCCN(Cc3noc(CC(C)C)n3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is GCRDXIXCHRUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15(2)11-19-21-18(22-27-19)13-23-9-4-10-24(20(25)14-23)12-16-5-7-17(26-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one?
1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 372.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 86795606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).