[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate

C25H23Cl2N3O3 — CID 10163075

About [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate

[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate (PubChem CID 10163075) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate
• PubChem CID: 10163075
• Molecular Formula: C25H23Cl2N3O3
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.11
• IUPAC Name: [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate
• SMILES: CNC1CCCN(OC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C25H23Cl2N3O3/c1-28-22-7-4-14-30(23-13-10-17(26)15-20(22)23)33-25(32)16-8-11-18(12-9-16)29-24(31)19-5-2-3-6-21(19)27/h2-3,5-6,8-13,15,22,28H,4,7,14H2,1H3,(H,29,31)
• InChIKey: FHUJCVOGOOAJFT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate?

The IUPAC name of [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate (CID 10163075) is [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate.

What is the SMILES notation for [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate?

The canonical SMILES for [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate is CNC1CCCN(OC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccc(Cl)cc21.

What is the InChIKey of [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate?

The InChIKey is FHUJCVOGOOAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c1-28-22-7-4-14-30(23-13-10-17(26)15-20(22)23)33-25(32)16-8-11-18(12-9-16)29-24(31)19-5-2-3-6-21(19)27/h2-3,5-6,8-13,15,22,28H,4,7,14H2,1H3,(H,29,31).

What are the key properties of [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate?

[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate has a molecular weight of 484.38 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate is sourced from PubChem (CID 10163075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).