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

C23H20ClFN4O6 — CID 110172721

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

N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate (PubChem CID 110172721) has the molecular formula C23H20ClFN4O6 and a molecular weight of 502.89 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate.

Molecular Properties

• Compound Name: N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate
• PubChem CID: 110172721
• Molecular Formula: C23H20ClFN4O6
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.11
• IUPAC Name: N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate
• SMILES: NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1.O.O
• InChI: InChI=1S/C23H16ClFN4O4.2H2O/c24-16-2-1-3-17(25)14(16)10-29-11-15(21(31)20-18(29)8-9-19(30)28-20)23(33)27-13-6-4-12(5-7-13)22(26)32;;/h1-9,11H,10H2,(H2,26,32)(H,27,33)(H,28,30);2*1H2
• InChIKey: YCXMWUZNILIOKF-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 190.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate (CID 110172721) is N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate.

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

The canonical SMILES for N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate is NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1.O.O.

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

The InChIKey is YCXMWUZNILIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O4.2H2O/c24-16-2-1-3-17(25)14(16)10-29-11-15(21(31)20-18(29)8-9-19(30)28-20)23(33)27-13-6-4-12(5-7-13)22(26)32;;/h1-9,11H,10H2,(H2,26,32)(H,27,33)(H,28,30);2*1H2.

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

N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate has a molecular weight of 502.89 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;dihydrate is sourced from PubChem (CID 110172721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).