1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione

C23H20FN3O3 — CID 5280290

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C23H20FN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKeyPYVXYTRWQSRAAA-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.93
Rot. Bonds3

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione (PubChem CID 5280290) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione
PubChem CID5280290
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C23H20FN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKeyPYVXYTRWQSRAAA-UHFFFAOYSA-N
XLogP2.93
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione 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-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione (CID 5280290) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(F)ccc2n1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione?
The InChIKey is PYVXYTRWQSRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione has a molecular weight of 405.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 5280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).