[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium

C54H55Cl2N4O11P2+ — CID 159421547

About [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium (PubChem CID 159421547) has the molecular formula C54H55Cl2N4O11P2+ and a molecular weight of 1068.90 g/mol. Its IUPAC name is [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium
• PubChem CID: 159421547
• Molecular Formula: C54H55Cl2N4O11P2+
• Molecular Weight: 1068.90 g/mol
• Exact Mass: 1067.27
• IUPAC Name: [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium
• SMILES: COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.CO[P+](=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
• InChI: InChI=1S/C27H28ClN2O6P.C27H26ClN2O5P/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;1-17-7-4-5-8-21(17)26(31)29-20-11-12-22(18(2)15-20)27(32)30-14-6-9-25(35-36(33)34-3)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);4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3/p+1
• InChIKey: AFEWJSYXDQLUIL-UHFFFAOYSA-O
• XLogP: 13.47
• TPSA: 190.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.90
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium (CID 159421547) is [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium.

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

The canonical SMILES for [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium is COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.CO[P+](=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.

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

The InChIKey is AFEWJSYXDQLUIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28ClN2O6P.C27H26ClN2O5P/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;1-17-7-4-5-8-21(17)26(31)29-20-11-12-22(18(2)15-20)27(32)30-14-6-9-25(35-36(33)34-3)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);4-5,7-8,10-13,15-16,25H,6,9,14H2,1-3H3/p+1.

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

[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium has a molecular weight of 1068.90 g/mol, XLogP of 13.47, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium is sourced from PubChem (CID 159421547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).