2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one

C24H22N2O2 — CID 155566955

IUPAC2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
SMILESCN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIInChI=1S/C24H22N2O2/c1-25-11-13-26(14-12-25)19-7-4-6-18(15-19)23-16-22(27)21-10-9-17-5-2-3-8-20(17)24(21)28-23/h2-10,15-16H,11-14H2,1H3
InChIKeyYWVHWKXOZWVTAI-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.36
Rot. Bonds2

About 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one

2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one (PubChem CID 155566955) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
PubChem CID155566955
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
SMILESCN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIInChI=1S/C24H22N2O2/c1-25-11-13-26(14-12-25)19-7-4-6-18(15-19)23-16-22(27)21-10-9-17-5-2-3-8-20(17)24(21)28-23/h2-10,15-16H,11-14H2,1H3
InChIKeyYWVHWKXOZWVTAI-UHFFFAOYSA-N
XLogP4.36
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one (CID 155566955) is 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one is CN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The InChIKey is YWVHWKXOZWVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-25-11-13-26(14-12-25)19-7-4-6-18(15-19)23-16-22(27)21-10-9-17-5-2-3-8-20(17)24(21)28-23/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one has a molecular weight of 370.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one is sourced from PubChem (CID 155566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).