2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione

C24H18F2N4O4 — CID 155365614

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 155365614) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione
• PubChem CID: 155365614
• Molecular Formula: C24H18F2N4O4
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.13
• IUPAC Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione
• SMILES: CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2c(-c3ccoc3)cccc21
• InChI: InChI=1S/C24H18F2N4O4/c1-24(2)17-5-3-4-16(14-8-9-33-12-14)18(17)22(31)30(23(24)32)11-15-7-6-13(10-27-15)20-28-29-21(34-20)19(25)26/h3-10,12,19H,11H2,1-2H3
• InChIKey: QFFRRYGTXWKBAE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 102.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione?

The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione (CID 155365614) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione.

What is the SMILES notation for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione?

The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2c(-c3ccoc3)cccc21.

What is the InChIKey of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione?

The InChIKey is QFFRRYGTXWKBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c1-24(2)17-5-3-4-16(14-8-9-33-12-14)18(17)22(31)30(23(24)32)11-15-7-6-13(10-27-15)20-28-29-21(34-20)19(25)26/h3-10,12,19H,11H2,1-2H3.

What are the key properties of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione?

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 464.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-8-(furan-3-yl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 155365614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).