2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

C26H24BrN5O2 — CID 6088927

About 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6088927) has the molecular formula C26H24BrN5O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
• PubChem CID: 6088927
• Molecular Formula: C26H24BrN5O2
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
• SMILES: CN(C)c1ccc(/C=N\NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)cc1
• InChI: InChI=1S/C26H24BrN5O2/c1-31(2)21-11-8-18(9-12-21)15-29-30-24(33)17-32-23-13-10-20(27)14-22(23)26(28-16-25(32)34)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,30,33)/b29-15-
• InChIKey: USPPNTSZNLLUEO-FDVSRXAVSA-N
• XLogP: 3.85
• TPSA: 77.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 6088927) is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is CN(C)c1ccc(/C=N\NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)cc1.

What is the InChIKey of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?

The InChIKey is USPPNTSZNLLUEO-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H24BrN5O2/c1-31(2)21-11-8-18(9-12-21)15-29-30-24(33)17-32-23-13-10-20(27)14-22(23)26(28-16-25(32)34)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,30,33)/b29-15-.

What are the key properties of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?

2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 518.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6088927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).