7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one

C21H22N2O3 — CID 5389371

IUPAC7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)14-18-19(24)8-7-16-17(13-20(25)26-21(16)18)15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3
InChIKeyMYODLMXVGCTVEB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.91
Rot. Bonds3

About 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one

7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one (PubChem CID 5389371) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
PubChem CID5389371
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
SMILESCN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIInChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)14-18-19(24)8-7-16-17(13-20(25)26-21(16)18)15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3
InChIKeyMYODLMXVGCTVEB-UHFFFAOYSA-N
XLogP2.91
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The IUPAC name of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one (CID 5389371) is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The canonical SMILES for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one is CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1.
What is the InChIKey of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The InChIKey is MYODLMXVGCTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-9-11-23(12-10-22)14-18-19(24)8-7-16-17(13-20(25)26-21(16)18)15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3.
What are the key properties of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one is sourced from PubChem (CID 5389371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).