3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one

C16H18N2O4 — CID 155677634

IUPAC3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC(=O)c1c(N2CCN(C)CC2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C16H18N2O4/c1-10(19)14-15(18-7-5-17(2)6-8-18)12-4-3-11(20)9-13(12)22-16(14)21/h3-4,9,20H,5-8H2,1-2H3
InChIKeyIXACILOMNDVZPL-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.45
Rot. Bonds2

About 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one

3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 155677634) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID155677634
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC(=O)c1c(N2CCN(C)CC2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C16H18N2O4/c1-10(19)14-15(18-7-5-17(2)6-8-18)12-4-3-11(20)9-13(12)22-16(14)21/h3-4,9,20H,5-8H2,1-2H3
InChIKeyIXACILOMNDVZPL-UHFFFAOYSA-N
XLogP1.45
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one (CID 155677634) is 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one is CC(=O)c1c(N2CCN(C)CC2)c2ccc(O)cc2oc1=O.
What is the InChIKey of 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is IXACILOMNDVZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10(19)14-15(18-7-5-17(2)6-8-18)12-4-3-11(20)9-13(12)22-16(14)21/h3-4,9,20H,5-8H2,1-2H3.
What are the key properties of 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one?
3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 302.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 155677634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).