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

C25H29FN6O — CID 136599605

IUPAC4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESNc1c(-c2nc3ccc(CNCCCN4CCCCC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C25H29FN6O/c26-17-6-4-7-19-21(17)23(27)22(25(33)31-19)24-29-18-9-8-16(14-20(18)30-24)15-28-10-5-13-32-11-2-1-3-12-32/h4,6-9,14,28H,1-3,5,10-13,15H2,(H,29,30)(H3,27,31,33)
InChIKeyVMFWKTDASAEELV-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.76
Rot. Bonds7

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

4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 136599605) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID136599605
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESNc1c(-c2nc3ccc(CNCCCN4CCCCC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C25H29FN6O/c26-17-6-4-7-19-21(17)23(27)22(25(33)31-19)24-29-18-9-8-16(14-20(18)30-24)15-28-10-5-13-32-11-2-1-3-12-32/h4,6-9,14,28H,1-3,5,10-13,15H2,(H,29,30)(H3,27,31,33)
InChIKeyVMFWKTDASAEELV-UHFFFAOYSA-N
XLogP3.76
TPSA102.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 135537692
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
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-[(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-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599706
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
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-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
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
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 136599605) is 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is Nc1c(-c2nc3ccc(CNCCCN4CCCCC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is VMFWKTDASAEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c26-17-6-4-7-19-21(17)23(27)22(25(33)31-19)24-29-18-9-8-16(14-20(18)30-24)15-28-10-5-13-32-11-2-1-3-12-32/h4,6-9,14,28H,1-3,5,10-13,15H2,(H,29,30)(H3,27,31,33).
What are the key properties of 4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-3-[6-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.76, 7 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-[(3-piperidin-1-ylpropylamino)methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136599605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).