6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C20H19Cl2FN4O2 — CID 46230229

IUPAC6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-10-17-19(28)25-11-13(27(17)18(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)
InChIKeyGPIBUHIRGWDJRU-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.10
Rot. Bonds3

About 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230229) has the molecular formula C20H19Cl2FN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230229
Molecular FormulaC20H19Cl2FN4O2
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H19Cl2FN4O2/c21-15-10-17-19(28)25-11-13(27(17)18(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)
InChIKeyGPIBUHIRGWDJRU-UHFFFAOYSA-N
XLogP3.10
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230229) is 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCNCC1.
What is the InChIKey of 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is GPIBUHIRGWDJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2/c21-15-10-17-19(28)25-11-13(27(17)18(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28).
What are the key properties of 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 437.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).