4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

C21H20FN5O4 — CID 135537692

IUPAC4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESNc1c(-c2nc3ccc(CNCC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C21H20FN5O4/c22-12-2-1-3-14-17(12)19(23)18(21(31)27-14)20-25-13-5-4-10(6-15(13)26-20)8-24-9-11(28)7-16(29)30/h1-6,11,24,28H,7-9H2,(H,25,26)(H,29,30)(H3,23,27,31)
InChIKeyUDHZEDARXZBUQR-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.72
Rot. Bonds7

About 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135537692) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
PubChem CID135537692
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESNc1c(-c2nc3ccc(CNCC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C21H20FN5O4/c22-12-2-1-3-14-17(12)19(23)18(21(31)27-14)20-25-13-5-4-10(6-15(13)26-20)8-24-9-11(28)7-16(29)30/h1-6,11,24,28H,7-9H2,(H,25,26)(H,29,30)(H3,23,27,31)
InChIKeyUDHZEDARXZBUQR-UHFFFAOYSA-N
XLogP1.72
TPSA157.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
CID 135405893
4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599605
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
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
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
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
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
ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate
CID 141251817
4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142896988

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (CID 135537692) is 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is Nc1c(-c2nc3ccc(CNCC(O)CC(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is UDHZEDARXZBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-12-2-1-3-14-17(12)19(23)18(21(31)27-14)20-25-13-5-4-10(6-15(13)26-20)8-24-9-11(28)7-16(29)30/h1-6,11,24,28H,7-9H2,(H,25,26)(H,29,30)(H3,23,27,31).
What are the key properties of 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 425.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135537692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).