2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one

C32H38Cl2F2N8O3 — CID 160949360

IUPAC2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one
SMILESClc1nccnc1Cl.Fc1ccc(OCCN2CCNCC2)cc1.O=c1[nH]ccnc1N1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN4O2.C12H17FN2O.C4H2Cl2N2/c17-13-1-3-14(4-2-13)23-12-11-20-7-9-21(10-8-20)15-16(22)19-6-5-18-15;13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;5-3-4(6)8-2-1-7-3/h1-6H,7-12H2,(H,19,22);1-4,14H,5-10H2;1-2H
InChIKeySVNXQRNTXOKSPP-UHFFFAOYSA-N
MW691.61 g/mol
LogP4.00
Rot. Bonds9

About 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one

2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one (PubChem CID 160949360) has the molecular formula C32H38Cl2F2N8O3 and a molecular weight of 691.61 g/mol. Its IUPAC name is 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one
PubChem CID160949360
Molecular FormulaC32H38Cl2F2N8O3
Molecular Weight691.61 g/mol
Exact Mass690.24
IUPAC Name2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one
SMILESClc1nccnc1Cl.Fc1ccc(OCCN2CCNCC2)cc1.O=c1[nH]ccnc1N1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN4O2.C12H17FN2O.C4H2Cl2N2/c17-13-1-3-14(4-2-13)23-12-11-20-7-9-21(10-8-20)15-16(22)19-6-5-18-15;13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;5-3-4(6)8-2-1-7-3/h1-6H,7-12H2,(H,19,22);1-4,14H,5-10H2;1-2H
InChIKeySVNXQRNTXOKSPP-UHFFFAOYSA-N
XLogP4.00
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one (CID 160949360) is 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one is Clc1nccnc1Cl.Fc1ccc(OCCN2CCNCC2)cc1.O=c1[nH]ccnc1N1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one?
The InChIKey is SVNXQRNTXOKSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2.C12H17FN2O.C4H2Cl2N2/c17-13-1-3-14(4-2-13)23-12-11-20-7-9-21(10-8-20)15-16(22)19-6-5-18-15;13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15;5-3-4(6)8-2-1-7-3/h1-6H,7-12H2,(H,19,22);1-4,14H,5-10H2;1-2H.
What are the key properties of 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one?
2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one has a molecular weight of 691.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropyrazine;1-[2-(4-fluorophenoxy)ethyl]piperazine;3-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 160949360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).