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

C23H26Cl2FN5O2 — CID 46229803

IUPAC6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H26Cl2FN5O2/c1-28(2)5-6-29-7-9-30(10-8-29)23(33)17-12-15(3-4-19(17)26)11-16-14-27-22(32)20-13-18(24)21(25)31(16)20/h3-4,12-14H,5-11H2,1-2H3,(H,27,32)
InChIKeyJNRNEEZKJZFVLI-UHFFFAOYSA-N
MW494.40 g/mol
LogP2.98
Rot. Bonds6

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

6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229803) has the molecular formula C23H26Cl2FN5O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229803
Molecular FormulaC23H26Cl2FN5O2
Molecular Weight494.40 g/mol
Exact Mass493.14
IUPAC Name6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIInChI=1S/C23H26Cl2FN5O2/c1-28(2)5-6-29-7-9-30(10-8-29)23(33)17-12-15(3-4-19(17)26)11-16-14-27-22(32)20-13-18(24)21(25)31(16)20/h3-4,12-14H,5-11H2,1-2H3,(H,27,32)
InChIKeyJNRNEEZKJZFVLI-UHFFFAOYSA-N
XLogP2.98
TPSA64.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229803) is 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1.
What is the InChIKey of 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JNRNEEZKJZFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O2/c1-28(2)5-6-29-7-9-30(10-8-29)23(33)17-12-15(3-4-19(17)26)11-16-14-27-22(32)20-13-18(24)21(25)31(16)20/h3-4,12-14H,5-11H2,1-2H3,(H,27,32).
What are the key properties of 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 494.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).