bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate

C30H40ClN4O8P — CID 158529673

About bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate

bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate (PubChem CID 158529673) has the molecular formula C30H40ClN4O8P and a molecular weight of 651.10 g/mol. Its IUPAC name is bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
• PubChem CID: 158529673
• Molecular Formula: C30H40ClN4O8P
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.23
• IUPAC Name: bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OP(=O)(O)O)c3cc(Cl)ccc32)c(C)c1.NCCO.NCCO
• InChI: InChI=1S/C26H26ClN2O6P.2C2H7NO/c1-16-6-3-4-7-20(16)25(30)28-19-10-11-21(17(2)14-19)26(31)29-13-5-8-24(35-36(32,33)34)22-15-18(27)9-12-23(22)29;2*3-1-2-4/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3,(H,28,30)(H2,32,33,34);2*4H,1-3H2
• InChIKey: HNFBXIHBEQAYIN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 208.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.10
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate (CID 158529673) is bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate.

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

The canonical SMILES for bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OP(=O)(O)O)c3cc(Cl)ccc32)c(C)c1.NCCO.NCCO.

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

The InChIKey is HNFBXIHBEQAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN2O6P.2C2H7NO/c1-16-6-3-4-7-20(16)25(30)28-19-10-11-21(17(2)14-19)26(31)29-13-5-8-24(35-36(32,33)34)22-15-18(27)9-12-23(22)29;2*3-1-2-4/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3,(H,28,30)(H2,32,33,34);2*4H,1-3H2.

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

bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate has a molecular weight of 651.10 g/mol, XLogP of 3.67, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate is sourced from PubChem (CID 158529673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).