6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H21Cl2FN4O3 — CID 46230286

IUPAC6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C21H21Cl2FN4O3/c22-16-11-18-20(30)25-12-14(28(18)19(16)23)9-13-1-2-17(24)15(10-13)21(31)27-5-3-26(4-6-27)7-8-29/h1-2,10-12,29H,3-9H2,(H,25,30)
InChIKeyLLFUKWDXHPJYMT-UHFFFAOYSA-N
MW467.33 g/mol
LogP2.41
Rot. Bonds5

About 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230286) has the molecular formula C21H21Cl2FN4O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230286
Molecular FormulaC21H21Cl2FN4O3
Molecular Weight467.33 g/mol
Exact Mass466.10
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1
InChIInChI=1S/C21H21Cl2FN4O3/c22-16-11-18-20(30)25-12-14(28(18)19(16)23)9-13-1-2-17(24)15(10-13)21(31)27-5-3-26(4-6-27)7-8-29/h1-2,10-12,29H,3-9H2,(H,25,30)
InChIKeyLLFUKWDXHPJYMT-UHFFFAOYSA-N
XLogP2.41
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230286) is 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is LLFUKWDXHPJYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O3/c22-16-11-18-20(30)25-12-14(28(18)19(16)23)9-13-1-2-17(24)15(10-13)21(31)27-5-3-26(4-6-27)7-8-29/h1-2,10-12,29H,3-9H2,(H,25,30).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 467.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).