5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H22N4O2 — CID 126779291

IUPAC5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCCCc1noc(CN2CC(C)C(=O)Nc3ccccc32)n1
InChIInChI=1S/C17H22N4O2/c1-3-4-9-15-19-16(23-20-15)11-21-10-12(2)17(22)18-13-7-5-6-8-14(13)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyWJMCJQWIEKKWFN-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.01
Rot. Bonds5

About 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 126779291) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID126779291
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCCCc1noc(CN2CC(C)C(=O)Nc3ccccc32)n1
InChIInChI=1S/C17H22N4O2/c1-3-4-9-15-19-16(23-20-15)11-21-10-12(2)17(22)18-13-7-5-6-8-14(13)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyWJMCJQWIEKKWFN-UHFFFAOYSA-N
XLogP3.01
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 126779291) is 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCCCc1noc(CN2CC(C)C(=O)Nc3ccccc32)n1.
What is the InChIKey of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WJMCJQWIEKKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-4-9-15-19-16(23-20-15)11-21-10-12(2)17(22)18-13-7-5-6-8-14(13)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22).
What are the key properties of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 314.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 126779291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).