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

C22H21FN6O2 — CID 136599706

IUPAC4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESC[C@H]1CN(C(=O)c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CCN1
InChIInChI=1S/C22H21FN6O2/c1-11-10-29(8-7-25-11)22(31)12-5-6-14-16(9-12)27-20(26-14)18-19(24)17-13(23)3-2-4-15(17)28-21(18)30/h2-6,9,11,25H,7-8,10H2,1H3,(H,26,27)(H3,24,28,30)/t11-/m0/s1
InChIKeyWQOINCOGEOECST-NSHDSACASA-N
MW420.45 g/mol
LogP2.23
Rot. Bonds2

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

4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 136599706) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID136599706
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESC[C@H]1CN(C(=O)c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CCN1
InChIInChI=1S/C22H21FN6O2/c1-11-10-29(8-7-25-11)22(31)12-5-6-14-16(9-12)27-20(26-14)18-19(24)17-13(23)3-2-4-15(17)28-21(18)30/h2-6,9,11,25H,7-8,10H2,1H3,(H,26,27)(H3,24,28,30)/t11-/m0/s1
InChIKeyWQOINCOGEOECST-NSHDSACASA-N
XLogP2.23
TPSA119.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599467
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
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
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-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 136599706) is 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is C[C@H]1CN(C(=O)c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CCN1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is WQOINCOGEOECST-NSHDSACASA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-11-10-29(8-7-25-11)22(31)12-5-6-14-16(9-12)27-20(26-14)18-19(24)17-13(23)3-2-4-15(17)28-21(18)30/h2-6,9,11,25H,7-8,10H2,1H3,(H,26,27)(H3,24,28,30)/t11-/m0/s1.
What are the key properties of 4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 420.45 g/mol, XLogP of 2.23, 2 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-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136599706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).