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

C21H21FN6O — CID 57336746

IUPAC1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4cc5c(F)cccc5n(N)c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O/c1-26-7-9-27(10-8-26)13-5-6-17-18(11-13)25-20(24-17)15-12-14-16(22)3-2-4-19(14)28(23)21(15)29/h2-6,11-12H,7-10,23H2,1H3,(H,24,25)
InChIKeyLSNPHHKHXUPAIC-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.15
Rot. Bonds2

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

1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one (PubChem CID 57336746) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one.

Molecular Properties

Compound Name1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one
PubChem CID57336746
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one
SMILESCN1CCN(c2ccc3nc(-c4cc5c(F)cccc5n(N)c4=O)[nH]c3c2)CC1
InChIInChI=1S/C21H21FN6O/c1-26-7-9-27(10-8-26)13-5-6-17-18(11-13)25-20(24-17)15-12-14-16(22)3-2-4-19(14)28(23)21(15)29/h2-6,11-12H,7-10,23H2,1H3,(H,24,25)
InChIKeyLSNPHHKHXUPAIC-UHFFFAOYSA-N
XLogP2.15
TPSA83.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one?
The IUPAC name of 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one (CID 57336746) is 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one.
What is the SMILES notation for 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one?
The canonical SMILES for 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one is CN1CCN(c2ccc3nc(-c4cc5c(F)cccc5n(N)c4=O)[nH]c3c2)CC1.
What is the InChIKey of 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one?
The InChIKey is LSNPHHKHXUPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-26-7-9-27(10-8-26)13-5-6-17-18(11-13)25-20(24-17)15-12-14-16(22)3-2-4-19(14)28(23)21(15)29/h2-6,11-12H,7-10,23H2,1H3,(H,24,25).
What are the key properties of 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one?
1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one has a molecular weight of 392.44 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2-one is sourced from PubChem (CID 57336746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).