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

C25H22N4O2 — CID 11553328

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

5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 11553328) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 11553328
• Molecular Formula: C25H22N4O2
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.17
• IUPAC Name: 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
• SMILES: Cc1ccc(C2CC(c3ccc(-n4nc(C)oc4=O)cc3)=Nc3ccccc3N2)cc1
• InChI: InChI=1S/C25H22N4O2/c1-16-7-9-18(10-8-16)23-15-24(27-22-6-4-3-5-21(22)26-23)19-11-13-20(14-12-19)29-25(30)31-17(2)28-29/h3-14,23,26H,15H2,1-2H3
• InChIKey: SRNZGSSKMQKBOW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one (CID 11553328) is 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one.

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

The canonical SMILES for 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one is Cc1ccc(C2CC(c3ccc(-n4nc(C)oc4=O)cc3)=Nc3ccccc3N2)cc1.

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

The InChIKey is SRNZGSSKMQKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-7-9-18(10-8-16)23-15-24(27-22-6-4-3-5-21(22)26-23)19-11-13-20(14-12-19)29-25(30)31-17(2)28-29/h3-14,23,26H,15H2,1-2H3.

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

5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 410.48 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 11553328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).