4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one

C21H20N2O3 — CID 44561935

IUPAC4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C21H20N2O3/c1-15-7-8-19-17(13-15)18(14-20(24)26-19)22-9-11-23(12-10-22)21(25)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyLSXVWZHPJRTGIV-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.06
Rot. Bonds2

About 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one

4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one (PubChem CID 44561935) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one.

Molecular Properties

Compound Name4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
PubChem CID44561935
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C21H20N2O3/c1-15-7-8-19-17(13-15)18(14-20(24)26-19)22-9-11-23(12-10-22)21(25)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyLSXVWZHPJRTGIV-UHFFFAOYSA-N
XLogP3.06
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one?
The IUPAC name of 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one (CID 44561935) is 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one.
What is the SMILES notation for 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one?
The canonical SMILES for 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one is Cc1ccc2oc(=O)cc(N3CCN(C(=O)c4ccccc4)CC3)c2c1.
What is the InChIKey of 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one?
The InChIKey is LSXVWZHPJRTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15-7-8-19-17(13-15)18(14-20(24)26-19)22-9-11-23(12-10-22)21(25)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one?
4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one is sourced from PubChem (CID 44561935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).