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

C17H22N4O3 — CID 146108856

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

3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one (PubChem CID 146108856) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one
• PubChem CID: 146108856
• Molecular Formula: C17H22N4O3
• Molecular Weight: 330.39 g/mol
• Exact Mass: 330.17
• IUPAC Name: 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one
• SMILES: CCC1CN(C)c2ccccc2CN1C(=O)Cn1nc(C)oc1=O
• InChI: InChI=1S/C17H22N4O3/c1-4-14-10-19(3)15-8-6-5-7-13(15)9-20(14)16(22)11-21-17(23)24-12(2)18-21/h5-8,14H,4,9-11H2,1-3H3
• InChIKey: WMPPRJDPLYRGDX-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 71.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.39
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one?

The IUPAC name of 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one (CID 146108856) is 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one?

The canonical SMILES for 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one is CCC1CN(C)c2ccccc2CN1C(=O)Cn1nc(C)oc1=O.

What is the InChIKey of 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one?

The InChIKey is WMPPRJDPLYRGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-14-10-19(3)15-8-6-5-7-13(15)9-20(14)16(22)11-21-17(23)24-12(2)18-21/h5-8,14H,4,9-11H2,1-3H3.

What are the key properties of 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one?

3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 330.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146108856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).