7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid

C23H23FN4O6 — CID 135405893

IUPAC7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
SMILESNc1c(-c2nc3ccc(OCCC(O)CC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C23H23FN4O6/c24-14-2-1-3-16-19(14)21(25)20(23(33)28-16)22-26-15-5-4-13(10-17(15)27-22)34-7-6-11(29)8-12(30)9-18(31)32/h1-5,10-12,29-30H,6-9H2,(H,26,27)(H,31,32)(H3,25,28,33)
InChIKeyMWDJDODMKJLTQL-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.15
Rot. Bonds9

About 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid

7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid (PubChem CID 135405893) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
PubChem CID135405893
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
SMILESNc1c(-c2nc3ccc(OCCC(O)CC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C23H23FN4O6/c24-14-2-1-3-16-19(14)21(25)20(23(33)28-16)22-26-15-5-4-13(10-17(15)27-22)34-7-6-11(29)8-12(30)9-18(31)32/h1-5,10-12,29-30H,6-9H2,(H,26,27)(H,31,32)(H3,25,28,33)
InChIKeyMWDJDODMKJLTQL-UHFFFAOYSA-N
XLogP2.15
TPSA174.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 135537692
2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide
CID 143059389
1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 135431713
1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]pyrrolidine-3-carboxylic acid
CID 135494429
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
CID 176571063
4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599569
4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599706
4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142896988
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599467

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid (CID 135405893) is 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid is Nc1c(-c2nc3ccc(OCCC(O)CC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid?
The InChIKey is MWDJDODMKJLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O6/c24-14-2-1-3-16-19(14)21(25)20(23(33)28-16)22-26-15-5-4-13(10-17(15)27-22)34-7-6-11(29)8-12(30)9-18(31)32/h1-5,10-12,29-30H,6-9H2,(H,26,27)(H,31,32)(H3,25,28,33).
What are the key properties of 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid?
7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid has a molecular weight of 470.46 g/mol, XLogP of 2.15, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 135405893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).