3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one

C22H21FN6O2 — CID 136599734

IUPAC3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
SMILESCC(=O)N1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C22H21FN6O2/c1-12(30)28-7-9-29(10-8-28)13-5-6-15-17(11-13)26-21(25-15)19-20(24)18-14(23)3-2-4-16(18)27-22(19)31/h2-6,11H,7-10H2,1H3,(H,25,26)(H3,24,27,31)
InChIKeyARNVNTTYYKCJAZ-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.46
Rot. Bonds2

About 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one

3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one (PubChem CID 136599734) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
PubChem CID136599734
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
SMILESCC(=O)N1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C22H21FN6O2/c1-12(30)28-7-9-29(10-8-28)13-5-6-15-17(11-13)26-21(25-15)19-20(24)18-14(23)3-2-4-16(18)27-22(19)31/h2-6,11H,7-10H2,1H3,(H,25,26)(H3,24,27,31)
InChIKeyARNVNTTYYKCJAZ-UHFFFAOYSA-N
XLogP2.46
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
4-amino-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
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-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 167713312
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one
CID 160703364
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-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-1,5-naphthyridin-2-one
CID 135839371
N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide
CID 136599855
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-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 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one (CID 136599734) is 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one is CC(=O)N1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one?
The InChIKey is ARNVNTTYYKCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12(30)28-7-9-29(10-8-28)13-5-6-15-17(11-13)26-21(25-15)19-20(24)18-14(23)3-2-4-16(18)27-22(19)31/h2-6,11H,7-10H2,1H3,(H,25,26)(H3,24,27,31).
What are the key properties of 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one?
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one has a molecular weight of 420.45 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 136599734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).