3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one

C21H21FN4O2 — CID 53131459

IUPAC3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccccc21
InChIInChI=1S/C21H21FN4O2/c1-24-18-8-3-2-7-17(18)23-20(21(24)28)26-11-9-25(10-12-26)19(27)14-15-5-4-6-16(22)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyWQTBLCSQCXDROV-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.96
Rot. Bonds3

About 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one

3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one (PubChem CID 53131459) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one
PubChem CID53131459
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccccc21
InChIInChI=1S/C21H21FN4O2/c1-24-18-8-3-2-7-17(18)23-20(21(24)28)26-11-9-25(10-12-26)19(27)14-15-5-4-6-16(22)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyWQTBLCSQCXDROV-UHFFFAOYSA-N
XLogP1.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one (CID 53131459) is 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one is Cn1c(=O)c(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccccc21.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one?
The InChIKey is WQTBLCSQCXDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-24-18-8-3-2-7-17(18)23-20(21(24)28)26-11-9-25(10-12-26)19(27)14-15-5-4-6-16(22)13-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one?
3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one has a molecular weight of 380.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 53131459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).