N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

C22H24FN3O4 — CID 161196409

About N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 161196409) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• PubChem CID: 161196409
• Molecular Formula: C22H24FN3O4
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.18
• IUPAC Name: N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCCCCC3C2)c(F)c1
• InChI: InChI=1S/C22H24FN3O4/c1-13-6-7-14(17(23)9-13)10-24-21(29)16-12-26-15-5-3-2-4-8-25(11-15)22(30)18(26)20(28)19(16)27/h6-7,9,12,15,28H,2-5,8,10-11H2,1H3,(H,24,29)
• InChIKey: JPNOHRROZCSJNK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The IUPAC name of N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (CID 161196409) is N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

What is the SMILES notation for N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The canonical SMILES for N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCCCCC3C2)c(F)c1.

What is the InChIKey of N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

The InChIKey is JPNOHRROZCSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13-6-7-14(17(23)9-13)10-24-21(29)16-12-26-15-5-3-2-4-8-25(11-15)22(30)18(26)20(28)19(16)27/h6-7,9,12,15,28H,2-5,8,10-11H2,1H3,(H,24,29).

What are the key properties of N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?

N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 161196409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).