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

C21H23FN6O — CID 136599745

IUPAC4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCNCCN(C)Cc1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C21H23FN6O/c1-24-8-9-28(2)11-12-6-7-14-16(10-12)26-20(25-14)18-19(23)17-13(22)4-3-5-15(17)27-21(18)29/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,26)(H3,23,27,29)
InChIKeyXJZQOSGHIAHUBP-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.44
Rot. Bonds6

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

4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 136599745) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID136599745
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCNCCN(C)Cc1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C21H23FN6O/c1-24-8-9-28(2)11-12-6-7-14-16(10-12)26-20(25-14)18-19(23)17-13(22)4-3-5-15(17)27-21(18)29/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,26)(H3,23,27,29)
InChIKeyXJZQOSGHIAHUBP-UHFFFAOYSA-N
XLogP2.44
TPSA102.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599605
4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 135537692
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
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-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
CID 176571063
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
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-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599467
4-amino-3-(4-ethyl-5-methyl-1H-imidazol-2-yl)-5-fluoro-1H-quinolin-2-one
CID 143484905
4-amino-3-(1H-benzimidazol-2-yl)-5-(dimethylamino)-1H-quinolin-2-one
CID 136599885
7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
CID 135405893

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 136599745) is 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CNCCN(C)Cc1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is XJZQOSGHIAHUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-24-8-9-28(2)11-12-6-7-14-16(10-12)26-20(25-14)18-19(23)17-13(22)4-3-5-15(17)27-21(18)29/h3-7,10,24H,8-9,11H2,1-2H3,(H,25,26)(H3,23,27,29).
What are the key properties of 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 394.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136599745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).