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

C28H22Cl2FN5O2 — CID 46229889

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

6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229889) has the molecular formula C28H22Cl2FN5O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 46229889
• Molecular Formula: C28H22Cl2FN5O2
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.11
• IUPAC Name: 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
• SMILES: O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1
• InChI: InChI=1S/C28H22Cl2FN5O2/c29-22-14-24-27(37)33-16-20(36(24)26(22)30)11-17-5-6-23(31)21(12-17)28(38)35-9-7-34(8-10-35)25-13-18-3-1-2-4-19(18)15-32-25/h1-6,12-16H,7-11H2,(H,33,37)
• InChIKey: JKEBRBIRLXIQRZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229889) is 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-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-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-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(c2cc3ccccc3cn2)CC1.

What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is JKEBRBIRLXIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN5O2/c29-22-14-24-27(37)33-16-20(36(24)26(22)30)11-17-5-6-23(31)21(12-17)28(38)35-9-7-34(8-10-35)25-13-18-3-1-2-4-19(18)15-32-25/h1-6,12-16H,7-11H2,(H,33,37).

What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?

6,7-dichloro-4-[[4-fluoro-3-(4-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 550.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 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-isoquinolin-3-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).