2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

C28H31N5OSi — CID 75283060

IUPAC2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(C#C[Si](C)(C)C)ccc4N3C2=O)CC1
InChIInChI=1S/C28H31N5OSi/c1-31-13-15-32(16-14-31)20-24-28(34)33-25-11-10-21(12-17-35(2,3)4)18-23(25)27(29-19-26(33)30-24)22-8-6-5-7-9-22/h5-11,18,20H,13-16,19H2,1-4H3
InChIKeyLDUSWFYZCDZXLY-UHFFFAOYSA-N
MW481.68 g/mol
LogP3.60
Rot. Bonds2

About 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 75283060) has the molecular formula C28H31N5OSi and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID75283060
Molecular FormulaC28H31N5OSi
Molecular Weight481.68 g/mol
Exact Mass481.23
IUPAC Name2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(C#C[Si](C)(C)C)ccc4N3C2=O)CC1
InChIInChI=1S/C28H31N5OSi/c1-31-13-15-32(16-14-31)20-24-28(34)33-25-11-10-21(12-17-35(2,3)4)18-23(25)27(29-19-26(33)30-24)22-8-6-5-7-9-22/h5-11,18,20H,13-16,19H2,1-4H3
InChIKeyLDUSWFYZCDZXLY-UHFFFAOYSA-N
XLogP3.60
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 75283060) is 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is CN1CCN(C=C2N=C3CN=C(c4ccccc4)c4cc(C#C[Si](C)(C)C)ccc4N3C2=O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is LDUSWFYZCDZXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OSi/c1-31-13-15-32(16-14-31)20-24-28(34)33-25-11-10-21(12-17-35(2,3)4)18-23(25)27(29-19-26(33)30-24)22-8-6-5-7-9-22/h5-11,18,20H,13-16,19H2,1-4H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 481.68 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 75283060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).