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

C22H17F2N3O3 — CID 90977497

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

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 90977497) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 90977497
• Molecular Formula: C22H17F2N3O3
• Molecular Weight: 409.39 g/mol
• Exact Mass: 409.12
• IUPAC Name: 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccno1
• InChI: InChI=1S/C22H17F2N3O3/c1-13-19(21(28)25-11-14-4-2-5-15(23)10-14)17-6-3-7-18(24)20(17)22(29)27(13)12-16-8-9-26-30-16/h2-10H,11-12H2,1H3,(H,25,28)
• InChIKey: ZIOJJXGWSAZGJT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide (CID 90977497) is 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide.

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

The canonical SMILES for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c2cccc(F)c2c(=O)n1Cc1ccno1.

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

The InChIKey is ZIOJJXGWSAZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-13-19(21(28)25-11-14-4-2-5-15(23)10-14)17-6-3-7-18(24)20(17)22(29)27(13)12-16-8-9-26-30-16/h2-10H,11-12H2,1H3,(H,25,28).

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

8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-N-[(3-fluorophenyl)methyl]-3-methyl-2-(1,2-oxazol-5-ylmethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 90977497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).