4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

C21H21FN4O3 — CID 2595359

IUPAC4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIInChI=1S/C21H21FN4O3/c1-2-26-18-8-7-14(13-16(18)23-19(27)21(26)29)20(28)25-11-9-24(10-12-25)17-6-4-3-5-15(17)22/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeyXDCCUGUWOBVUGN-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.81
Rot. Bonds3

About 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione

4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (PubChem CID 2595359) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
PubChem CID2595359
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIInChI=1S/C21H21FN4O3/c1-2-26-18-8-7-14(13-16(18)23-19(27)21(26)29)20(28)25-11-9-24(10-12-25)17-6-4-3-5-15(17)22/h3-8,13H,2,9-12H2,1H3,(H,23,27)
InChIKeyXDCCUGUWOBVUGN-UHFFFAOYSA-N
XLogP1.81
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione (CID 2595359) is 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21.
What is the InChIKey of 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
The InChIKey is XDCCUGUWOBVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-26-18-8-7-14(13-16(18)23-19(27)21(26)29)20(28)25-11-9-24(10-12-25)17-6-4-3-5-15(17)22/h3-8,13H,2,9-12H2,1H3,(H,23,27).
What are the key properties of 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione?
4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione has a molecular weight of 396.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 2595359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).