1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one

C24H22N2O2 — CID 665310

IUPAC1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H22N2O2/c27-23-16-19(24-21-9-5-4-6-18(21)10-11-22(24)28-23)17-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-11,16H,12-15,17H2
InChIKeyZABWPWQSDAKQML-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.27
Rot. Bonds3

About 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one

1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one (PubChem CID 665310) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
PubChem CID665310
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H22N2O2/c27-23-16-19(24-21-9-5-4-6-18(21)10-11-22(24)28-23)17-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-11,16H,12-15,17H2
InChIKeyZABWPWQSDAKQML-UHFFFAOYSA-N
XLogP4.27
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-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 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one (CID 665310) is 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one is O=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is ZABWPWQSDAKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-23-16-19(24-21-9-5-4-6-18(21)10-11-22(24)28-23)17-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-11,16H,12-15,17H2.
What are the key properties of 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one?
1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 370.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 665310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).