1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate

C25H24FN3O7 — CID 110172650

About 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate

1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate (PubChem CID 110172650) has the molecular formula C25H24FN3O7 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate
• PubChem CID: 110172650
• Molecular Formula: C25H24FN3O7
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.16
• IUPAC Name: 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate
• SMILES: COc1cc(NC(=O)c2cn(Cc3ccccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC.O
• InChI: InChI=1S/C25H22FN3O6.H2O/c1-33-19-10-15(11-20(34-2)24(19)35-3)27-25(32)16-13-29(12-14-6-4-5-7-17(14)26)18-8-9-21(30)28-22(18)23(16)31;/h4-11,13H,12H2,1-3H3,(H,27,32)(H,28,30);1H2
• InChIKey: QTXWYLOSRQKMHN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 143.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate?

The IUPAC name of 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate (CID 110172650) is 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate.

What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate?

The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate is COc1cc(NC(=O)c2cn(Cc3ccccc3F)c3ccc(=O)[nH]c3c2=O)cc(OC)c1OC.O.

What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate?

The InChIKey is QTXWYLOSRQKMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6.H2O/c1-33-19-10-15(11-20(34-2)24(19)35-3)27-25(32)16-13-29(12-14-6-4-5-7-17(14)26)18-8-9-21(30)28-22(18)23(16)31;/h4-11,13H,12H2,1-3H3,(H,27,32)(H,28,30);1H2.

What are the key properties of 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate?

1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate has a molecular weight of 497.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate is sourced from PubChem (CID 110172650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).