8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one

C22H23FN6O2 — CID 135373045

IUPAC8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=c1ccc(N2CCN(CCCn3c(=O)c4cccn4c4cc(F)ccc43)CC2)n[nH]1
InChIInChI=1S/C22H23FN6O2/c23-16-4-5-17-19(15-16)28-9-1-3-18(28)22(31)29(17)10-2-8-26-11-13-27(14-12-26)20-6-7-21(30)25-24-20/h1,3-7,9,15H,2,8,10-14H2,(H,25,30)
InChIKeyBMKUONPPFJIMTF-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.69
Rot. Bonds5

About 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one

8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 135373045) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID135373045
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=c1ccc(N2CCN(CCCn3c(=O)c4cccn4c4cc(F)ccc43)CC2)n[nH]1
InChIInChI=1S/C22H23FN6O2/c23-16-4-5-17-19(15-16)28-9-1-3-18(28)22(31)29(17)10-2-8-26-11-13-27(14-12-26)20-6-7-21(30)25-24-20/h1,3-7,9,15H,2,8,10-14H2,(H,25,30)
InChIKeyBMKUONPPFJIMTF-UHFFFAOYSA-N
XLogP1.69
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one (CID 135373045) is 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one is O=c1ccc(N2CCN(CCCn3c(=O)c4cccn4c4cc(F)ccc43)CC2)n[nH]1.
What is the InChIKey of 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is BMKUONPPFJIMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-16-4-5-17-19(15-16)28-9-1-3-18(28)22(31)29(17)10-2-8-26-11-13-27(14-12-26)20-6-7-21(30)25-24-20/h1,3-7,9,15H,2,8,10-14H2,(H,25,30).
What are the key properties of 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 422.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[3-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 135373045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).