2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide

C19H23BrIN3O3 — CID 170370002

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide (PubChem CID 170370002) has the molecular formula C19H23BrIN3O3 and a molecular weight of 548.22 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide
• PubChem CID: 170370002
• Molecular Formula: C19H23BrIN3O3
• Molecular Weight: 548.22 g/mol
• Exact Mass: 547.00
• IUPAC Name: 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide
• SMILES: CC(C)c1nn(CC(=O)N(I)[C@@H]2CCO[C@H](C)C2)c(=O)c2ccc(Br)cc12
• InChI: InChI=1S/C19H23BrIN3O3/c1-11(2)18-16-9-13(20)4-5-15(16)19(26)23(22-18)10-17(25)24(21)14-6-7-27-12(3)8-14/h4-5,9,11-12,14H,6-8,10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: ZKJNIRWUBBMOQR-TZMCWYRMSA-N
• XLogP: 4.03
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.22
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide?

The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide (CID 170370002) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide.

What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide?

The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide is CC(C)c1nn(CC(=O)N(I)[C@@H]2CCO[C@H](C)C2)c(=O)c2ccc(Br)cc12.

What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide?

The InChIKey is ZKJNIRWUBBMOQR-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H23BrIN3O3/c1-11(2)18-16-9-13(20)4-5-15(16)19(26)23(22-18)10-17(25)24(21)14-6-7-27-12(3)8-14/h4-5,9,11-12,14H,6-8,10H2,1-3H3/t12-,14-/m1/s1.

What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide?

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide has a molecular weight of 548.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-iodo-N-[(2R,4R)-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 170370002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).