1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione

C17H20N4O3 — CID 72879559

IUPAC1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)Cc1nc(CN2CC(=O)N(C)c3ccccc3C2=O)no1
InChIInChI=1S/C17H20N4O3/c1-11(2)8-15-18-14(19-24-15)9-21-10-16(22)20(3)13-7-5-4-6-12(13)17(21)23/h4-7,11H,8-10H2,1-3H3
InChIKeyAGWCXKDDXQGUOA-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.89
Rot. Bonds4

About 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione

1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 72879559) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID72879559
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)Cc1nc(CN2CC(=O)N(C)c3ccccc3C2=O)no1
InChIInChI=1S/C17H20N4O3/c1-11(2)8-15-18-14(19-24-15)9-21-10-16(22)20(3)13-7-5-4-6-12(13)17(21)23/h4-7,11H,8-10H2,1-3H3
InChIKeyAGWCXKDDXQGUOA-UHFFFAOYSA-N
XLogP1.89
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione (CID 72879559) is 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione is CC(C)Cc1nc(CN2CC(=O)N(C)c3ccccc3C2=O)no1.
What is the InChIKey of 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is AGWCXKDDXQGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)8-15-18-14(19-24-15)9-21-10-16(22)20(3)13-7-5-4-6-12(13)17(21)23/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione?
1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 328.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 72879559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).