4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

C21H21FN6O2 — CID 167713312

IUPAC4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5c(F)ccc(O)c5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O2/c1-27-6-8-28(9-7-27)11-2-4-13-14(10-11)25-20(24-13)17-18(23)16-12(22)3-5-15(29)19(16)26-21(17)30/h2-5,10,29H,6-9H2,1H3,(H,24,25)(H3,23,26,30)
InChIKeyRRUODIOPZAIXDS-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.25
Rot. Bonds2

About 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 167713312) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID167713312
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5c(F)ccc(O)c5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O2/c1-27-6-8-28(9-7-27)11-2-4-13-14(10-11)25-20(24-13)17-18(23)16-12(22)3-5-15(29)19(16)26-21(17)30/h2-5,10,29H,6-9H2,1H3,(H,24,25)(H3,23,26,30)
InChIKeyRRUODIOPZAIXDS-UHFFFAOYSA-N
XLogP2.25
TPSA114.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
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-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142896988
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136621476
4-amino-6-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(pyridin-4-ylmethylamino)-1H-quinolin-2-one
CID 90308971
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;3-fluoro-2-isocyanocyclohexan-1-amine;1-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]propan-2-one
CID 160703364
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
4-amino-5-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-7H-thieno[2,3-b]pyridin-6-one
CID 145214385
4-amino-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 167713312) is 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CN1CCN(c2ccc3nc(-c4c(N)c5c(F)ccc(O)c5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is RRUODIOPZAIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-27-6-8-28(9-7-27)11-2-4-13-14(10-11)25-20(24-13)17-18(23)16-12(22)3-5-15(29)19(16)26-21(17)30/h2-5,10,29H,6-9H2,1H3,(H,24,25)(H3,23,26,30).
What are the key properties of 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 408.44 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 167713312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).