8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one

C24H23FN4O2 — CID 167326915

IUPAC8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1ccccc1N1CCN(C(=O)CCc2cc3c(C)ccc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H23FN4O2/c1-16-7-9-19(25)23-18(16)15-17(27-24(23)31)8-10-22(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)26-2/h3-7,9,15H,8,10-14H2,1H3,(H,27,31)
InChIKeyMJMZSKCYSKNLFS-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.81
Rot. Bonds4

About 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one

8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 167326915) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID167326915
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1ccccc1N1CCN(C(=O)CCc2cc3c(C)ccc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H23FN4O2/c1-16-7-9-19(25)23-18(16)15-17(27-24(23)31)8-10-22(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)26-2/h3-7,9,15H,8,10-14H2,1H3,(H,27,31)
InChIKeyMJMZSKCYSKNLFS-UHFFFAOYSA-N
XLogP3.81
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one with MolForge

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
N-(2,5-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113124351
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
3-(3-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 127122166
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
CID 46279823
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029829
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-1H-imidazol-2-one
CID 84578028
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46559612

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one (CID 167326915) is 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one is [C-]#[N+]c1ccccc1N1CCN(C(=O)CCc2cc3c(C)ccc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is MJMZSKCYSKNLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-16-7-9-19(25)23-18(16)15-17(27-24(23)31)8-10-22(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)26-2/h3-7,9,15H,8,10-14H2,1H3,(H,27,31).
What are the key properties of 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one?
8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 418.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[3-[4-(2-isocyanophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 167326915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).