2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

C21H19F2N3O2 — CID 46500627

IUPAC2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3
InChIKeyUNHXGPRWIAUMOT-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.91
Rot. Bonds3

About 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (PubChem CID 46500627) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
PubChem CID46500627
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
SMILESCN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3
InChIKeyUNHXGPRWIAUMOT-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (CID 46500627) is 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione is CN1CCN(C2=C(Nc3ccc(F)c(F)c3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
The InChIKey is UNHXGPRWIAUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-25-8-10-26(11-9-25)19-18(24-13-6-7-16(22)17(23)12-13)20(27)14-4-2-3-5-15(14)21(19)28/h2-7,12,24H,8-11H2,1H3.
What are the key properties of 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione?
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione has a molecular weight of 383.40 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 2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 46500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).