4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one

C12H13F2N3O2 — CID 79773177

IUPAC4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1=O
InChIInChI=1S/C12H13F2N3O2/c1-16-4-5-17(6-9(16)18)12(19)10-7(13)2-3-8(15)11(10)14/h2-3H,4-6,15H2,1H3
InChIKeyOMQQXEONHCNVPM-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.46
Rot. Bonds1

About 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one

4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one (PubChem CID 79773177) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
PubChem CID79773177
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1=O
InChIInChI=1S/C12H13F2N3O2/c1-16-4-5-17(6-9(16)18)12(19)10-7(13)2-3-8(15)11(10)14/h2-3H,4-6,15H2,1H3
InChIKeyOMQQXEONHCNVPM-UHFFFAOYSA-N
XLogP0.46
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one (CID 79773177) is 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one is CN1CCN(C(=O)c2c(F)ccc(N)c2F)CC1=O.
What is the InChIKey of 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one?
The InChIKey is OMQQXEONHCNVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-16-4-5-17(6-9(16)18)12(19)10-7(13)2-3-8(15)11(10)14/h2-3H,4-6,15H2,1H3.
What are the key properties of 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one?
4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one has a molecular weight of 269.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 79773177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).