8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

C22H18F2N4O3 — CID 91386027

About 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 91386027) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 91386027
• Molecular Formula: C22H18F2N4O3
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.13
• IUPAC Name: 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
• SMILES: Cc1nonc1Cn1c(C)c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c1=O
• InChI: InChI=1S/C22H18F2N4O3/c1-12-18(27-31-26-12)11-28-13(2)19(16-7-4-8-17(24)20(16)22(28)30)21(29)25-10-14-5-3-6-15(23)9-14/h3-9H,10-11H2,1-2H3,(H,25,29)
• InChIKey: IVSYXIQNRSPKNP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide (CID 91386027) is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is Cc1nonc1Cn1c(C)c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c1=O.

What is the InChIKey of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?

The InChIKey is IVSYXIQNRSPKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12-18(27-31-26-12)11-28-13(2)19(16-7-4-8-17(24)20(16)22(28)30)21(29)25-10-14-5-3-6-15(23)9-14/h3-9H,10-11H2,1-2H3,(H,25,29).

What are the key properties of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide?

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 91386027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).