6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one

C21H16Br2N6O3 — CID 90539577

About 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one

6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 90539577) has the molecular formula C21H16Br2N6O3 and a molecular weight of 560.21 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

• Compound Name: 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
• PubChem CID: 90539577
• Molecular Formula: C21H16Br2N6O3
• Molecular Weight: 560.21 g/mol
• Exact Mass: 557.97
• IUPAC Name: 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
• SMILES: O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1
• InChI: InChI=1S/C21H16Br2N6O3/c22-14-9-13-10-15(21(31)32-19(13)16(23)11-14)20(30)28-7-5-27(6-8-28)17-1-2-18(26-25-17)29-4-3-24-12-29/h1-4,9-12H,5-8H2
• InChIKey: PFBRNQSPAJPGFY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.21
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one?

The IUPAC name of 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one (CID 90539577) is 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one.

What is the SMILES notation for 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one?

The canonical SMILES for 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1.

What is the InChIKey of 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one?

The InChIKey is PFBRNQSPAJPGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N6O3/c22-14-9-13-10-15(21(31)32-19(13)16(23)11-14)20(30)28-7-5-27(6-8-28)17-1-2-18(26-25-17)29-4-3-24-12-29/h1-4,9-12H,5-8H2.

What are the key properties of 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one?

6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 560.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dibromo-3-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 90539577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).