[7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate

C27H28IN2O6P — CID 70313207

About [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate

[7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate (PubChem CID 70313207) has the molecular formula C27H28IN2O6P and a molecular weight of 634.41 g/mol. Its IUPAC name is [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
• PubChem CID: 70313207
• Molecular Formula: C27H28IN2O6P
• Molecular Weight: 634.41 g/mol
• Exact Mass: 634.07
• IUPAC Name: [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(I)cc21
• InChI: InChI=1S/C27H28IN2O6P/c1-17-7-4-5-8-21(17)26(31)29-20-11-12-22(18(2)15-20)27(32)30-14-6-9-25(36-37(33,34)35-3)23-16-19(28)10-13-24(23)30/h4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3,(H,29,31)(H,33,34)
• InChIKey: NYIKPIJBNXKHLP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.41
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate?

The IUPAC name of [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate (CID 70313207) is [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate.

What is the SMILES notation for [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate?

The canonical SMILES for [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate is COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(I)cc21.

What is the InChIKey of [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate?

The InChIKey is NYIKPIJBNXKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN2O6P/c1-17-7-4-5-8-21(17)26(31)29-20-11-12-22(18(2)15-20)27(32)30-14-6-9-25(36-37(33,34)35-3)23-16-19(28)10-13-24(23)30/h4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3,(H,29,31)(H,33,34).

What are the key properties of [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate?

[7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate has a molecular weight of 634.41 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate is sourced from PubChem (CID 70313207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).