4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one

C21H20N2O3 — CID 122137341

IUPAC4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
SMILESCc1ccc2c(CN3CCNC(=O)C3c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20N2O3/c1-14-7-8-17-16(12-19(24)26-18(17)11-14)13-23-10-9-22-21(25)20(23)15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)
InChIKeyZEUFQTVSZWCHQK-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.77
Rot. Bonds3

About 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one

4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one (PubChem CID 122137341) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
PubChem CID122137341
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
SMILESCc1ccc2c(CN3CCNC(=O)C3c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20N2O3/c1-14-7-8-17-16(12-19(24)26-18(17)11-14)13-23-10-9-22-21(25)20(23)15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)
InChIKeyZEUFQTVSZWCHQK-UHFFFAOYSA-N
XLogP2.77
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-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 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one?
The IUPAC name of 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one (CID 122137341) is 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one.
What is the SMILES notation for 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one?
The canonical SMILES for 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one is Cc1ccc2c(CN3CCNC(=O)C3c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one?
The InChIKey is ZEUFQTVSZWCHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-7-8-17-16(12-19(24)26-18(17)11-14)13-23-10-9-22-21(25)20(23)15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25).
What are the key properties of 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one?
4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one is sourced from PubChem (CID 122137341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).