2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

C23H20FN5O2 — CID 71001864

IUPAC2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3cccc(F)c3)nc21
InChIInChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-11-12-27-21)19(30)17-8-7-16(28-22(17)29)9-10-23(2,31)14-5-4-6-15(24)13-14/h4-8,11-13,31H,3,25H2,1-2H3,(H,26,27)
InChIKeyMLODMXUAQDBGLY-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.79
Rot. Bonds3

About 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 71001864) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
PubChem CID71001864
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3cccc(F)c3)nc21
InChIInChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-11-12-27-21)19(30)17-8-7-16(28-22(17)29)9-10-23(2,31)14-5-4-6-15(24)13-14/h4-8,11-13,31H,3,25H2,1-2H3,(H,26,27)
InChIKeyMLODMXUAQDBGLY-UHFFFAOYSA-N
XLogP2.79
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[4-(4-Fluorophenyl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 9863630
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-(1H-imidazol-5-ylmethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959545
5-(1H-benzimidazol-2-ylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50925041
US11352340, Example 196
CID 129315592
(R)-2-Amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl)-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4(1H)-one
CID 71001861
1-[3-(1H-Imidazol-2-YL)benzoyl]-4-(5-methylpyridin-2-YL)piperidin-4-OL
CID 56750554
4-[(4-fluorophenyl)carbonyl]-3-hydroxy-1-[2-(1H-imidazol-4-yl)ethyl]-5-(pyridin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CID 5301564
6-(4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-3-carboxamide
CID 126465032
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
CID 10120868
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide
CID 10301936
N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
CID 14126576

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (CID 71001864) is 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is CCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3cccc(F)c3)nc21.
What is the InChIKey of 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The InChIKey is MLODMXUAQDBGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-11-12-27-21)19(30)17-8-7-16(28-22(17)29)9-10-23(2,31)14-5-4-6-15(24)13-14/h4-8,11-13,31H,3,25H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 417.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-7-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 71001864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).