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

C21H20N4O4 — CID 126775856

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

3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 126775856) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 126775856
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: Cc1nc(COc2cccc(C(=O)N3CC(C)C(=O)Nc4ccccc43)c2)no1
• InChI: InChI=1S/C21H20N4O4/c1-13-11-25(18-9-4-3-8-17(18)23-20(13)26)21(27)15-6-5-7-16(10-15)28-12-19-22-14(2)29-24-19/h3-10,13H,11-12H2,1-2H3,(H,23,26)
• InChIKey: RJXXJXQSTULBBT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 126775856) is 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

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

The canonical SMILES for 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1nc(COc2cccc(C(=O)N3CC(C)C(=O)Nc4ccccc43)c2)no1.

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

The InChIKey is RJXXJXQSTULBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-11-25(18-9-4-3-8-17(18)23-20(13)26)21(27)15-6-5-7-16(10-15)28-12-19-22-14(2)29-24-19/h3-10,13H,11-12H2,1-2H3,(H,23,26).

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

3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 392.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 126775856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).