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

C26H25F2N3O6 — CID 110172677

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
SMILESCOc1ccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1OC.O
InChIInChI=1S/C26H23F2N3O5.H2O/c1-35-21-8-6-15(12-22(21)36-2)10-11-29-26(34)17-14-31(13-16-18(27)4-3-5-19(16)28)20-7-9-23(32)30-24(20)25(17)33;/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,34)(H,30,32);1H2
InChIKeyUUKZVLUMXPFJKA-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.18
Rot. Bonds8

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

1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate (PubChem CID 110172677) has the molecular formula C26H25F2N3O6 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
PubChem CID110172677
Molecular FormulaC26H25F2N3O6
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate
SMILESCOc1ccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1OC.O
InChIInChI=1S/C26H23F2N3O5.H2O/c1-35-21-8-6-15(12-22(21)36-2)10-11-29-26(34)17-14-31(13-16-18(27)4-3-5-19(16)28)20-7-9-23(32)30-24(20)25(17)33;/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,34)(H,30,32);1H2
InChIKeyUUKZVLUMXPFJKA-UHFFFAOYSA-N
XLogP2.18
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-fluorophenyl)methyl]-4,6-dioxo-N-(3,4,5-trimethoxyphenyl)-5H-1,5-naphthyridine-3-carboxamide;hydrate
CID 110172650
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-4-carboxamide
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CID 9083338
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CID 43813806
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CID 9270076
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CID 78903767
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CID 27232143
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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate (CID 110172677) is 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate is COc1ccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1OC.O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
The InChIKey is UUKZVLUMXPFJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5.H2O/c1-35-21-8-6-15(12-22(21)36-2)10-11-29-26(34)17-14-31(13-16-18(27)4-3-5-19(16)28)20-7-9-23(32)30-24(20)25(17)33;/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,34)(H,30,32);1H2.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate?
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate has a molecular weight of 513.50 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dioxo-5H-1,5-naphthyridine-3-carboxamide;hydrate is sourced from PubChem (CID 110172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).