2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione

C25H20F2N4O4 — CID 155365637

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione (PubChem CID 155365637) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione
• PubChem CID: 155365637
• Molecular Formula: C25H20F2N4O4
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione
• SMILES: Cc1ccc(-c2cccc3c2C(=O)N(Cc2ccc(-c4nnc(C(F)F)o4)cn2)C(=O)C3(C)C)o1
• InChI: InChI=1S/C25H20F2N4O4/c1-13-7-10-18(34-13)16-5-4-6-17-19(16)23(32)31(24(33)25(17,2)3)12-15-9-8-14(11-28-15)21-29-30-22(35-21)20(26)27/h4-11,20H,12H2,1-3H3
• InChIKey: FOUNXPSDKPVLNG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	5.10
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]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione?

The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione (CID 155365637) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione is Cc1ccc(-c2cccc3c2C(=O)N(Cc2ccc(-c4nnc(C(F)F)o4)cn2)C(=O)C3(C)C)o1.

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

The InChIKey is FOUNXPSDKPVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-13-7-10-18(34-13)16-5-4-6-17-19(16)23(32)31(24(33)25(17,2)3)12-15-9-8-14(11-28-15)21-29-30-22(35-21)20(26)27/h4-11,20H,12H2,1-3H3.

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

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione has a molecular weight of 478.46 g/mol, XLogP of 5.10, 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]-4,4-dimethyl-8-(5-methylfuran-2-yl)isoquinoline-1,3-dione is sourced from PubChem (CID 155365637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).