ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid

C22H25FN3O6P — CID 90956606

IUPACethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid
SMILESCCOP(=O)(O)CCCNC(=O)c1c(CO)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIInChI=1S/C22H25FN3O6P/c1-2-32-33(30,31)9-3-8-24-21(28)19-17(13-27)20-18(26-22(19)29)11-15(12-25-20)10-14-4-6-16(23)7-5-14/h4-7,11-12,27H,2-3,8-10,13H2,1H3,(H,24,28)(H,26,29)(H,30,31)
InChIKeyPKIZYVFVHPWHBH-UHFFFAOYSA-N
MW477.43 g/mol
LogP2.49
Rot. Bonds10

About ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid

ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid (PubChem CID 90956606) has the molecular formula C22H25FN3O6P and a molecular weight of 477.43 g/mol. Its IUPAC name is ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid
PubChem CID90956606
Molecular FormulaC22H25FN3O6P
Molecular Weight477.43 g/mol
Exact Mass477.15
IUPAC Nameethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid
SMILESCCOP(=O)(O)CCCNC(=O)c1c(CO)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIInChI=1S/C22H25FN3O6P/c1-2-32-33(30,31)9-3-8-24-21(28)19-17(13-27)20-18(26-22(19)29)11-15(12-25-20)10-14-4-6-16(23)7-5-14/h4-7,11-12,27H,2-3,8-10,13H2,1H3,(H,24,28)(H,26,29)(H,30,31)
InChIKeyPKIZYVFVHPWHBH-UHFFFAOYSA-N
XLogP2.49
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[3-[7-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-hydroxyethylcarbamoyl)-2-oxo-1,5-naphthyridin-1-yl]propyl]phosphinic acid
CID 54679095
N-(azepan-1-yl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1H-1,5-naphthyridine-3-carboxamide
CID 54681850
2-[[1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carbonyl]amino]ethylphosphonic acid
CID 69178142
1-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69482566
1-(3-diethoxyphosphanylpropyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 143407913
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-1-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69480387
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide
CID 89191710
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69483077
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
1-[2-(dimethylcarbamoylamino)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69480931
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69481067

Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid?
The IUPAC name of ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid (CID 90956606) is ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid.
What is the SMILES notation for ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid?
The canonical SMILES for ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid is CCOP(=O)(O)CCCNC(=O)c1c(CO)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O.
What is the InChIKey of ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid?
The InChIKey is PKIZYVFVHPWHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN3O6P/c1-2-32-33(30,31)9-3-8-24-21(28)19-17(13-27)20-18(26-22(19)29)11-15(12-25-20)10-14-4-6-16(23)7-5-14/h4-7,11-12,27H,2-3,8-10,13H2,1H3,(H,24,28)(H,26,29)(H,30,31).
What are the key properties of ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid?
ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid has a molecular weight of 477.43 g/mol, XLogP of 2.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-[[7-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-2-oxo-1H-1,5-naphthyridine-3-carbonyl]amino]propyl]phosphinic acid is sourced from PubChem (CID 90956606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).