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

C22H24FN6O2+ — CID 142896988

IUPAC4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCO[N+]1(C)CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C22H23FN6O2/c1-29(31-2)10-8-28(9-11-29)13-6-7-15-17(12-13)26-21(25-15)19-20(24)18-14(23)4-3-5-16(18)27-22(19)30/h3-7,12H,8-11H2,1-2H3,(H3-,24,25,26,27,30)/p+1
InChIKeyVWEBPICWWROMNO-UHFFFAOYSA-O
MW423.47 g/mol
LogP2.62
Rot. Bonds3

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

4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 142896988) has the molecular formula C22H24FN6O2+ and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID142896988
Molecular FormulaC22H24FN6O2+
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCO[N+]1(C)CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C22H23FN6O2/c1-29(31-2)10-8-28(9-11-29)13-6-7-15-17(12-13)26-21(25-15)19-20(24)18-14(23)4-3-5-16(18)27-22(19)30/h3-7,12H,8-11H2,1-2H3,(H3-,24,25,26,27,30)/p+1
InChIKeyVWEBPICWWROMNO-UHFFFAOYSA-O
XLogP2.62
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
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-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
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-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599706
4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-1,5-naphthyridin-2-one
CID 135839371
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-(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-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599605
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 142896988) is 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CO[N+]1(C)CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is VWEBPICWWROMNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23FN6O2/c1-29(31-2)10-8-28(9-11-29)13-6-7-15-17(12-13)26-21(25-15)19-20(24)18-14(23)4-3-5-16(18)27-22(19)30/h3-7,12H,8-11H2,1-2H3,(H3-,24,25,26,27,30)/p+1.
What are the key properties of 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 423.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 142896988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).