4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine

C21H23N3OSi — CID 21065300

IUPAC4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine
SMILESC/N=C1/CN(O)C(c2ccccc2)=c2cc(C#C[Si](C)(C)C)ccc2=N1
InChIInChI=1S/C21H23N3OSi/c1-22-20-15-24(25)21(17-8-6-5-7-9-17)18-14-16(10-11-19(18)23-20)12-13-26(2,3)4/h5-11,14,25H,15H2,1-4H3/b22-20-
InChIKeyVNERTTGKGMOILI-XDOYNYLZSA-N
MW361.52 g/mol
LogP2.42
Rot. Bonds1

About 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine

4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine (PubChem CID 21065300) has the molecular formula C21H23N3OSi and a molecular weight of 361.52 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine
PubChem CID21065300
Molecular FormulaC21H23N3OSi
Molecular Weight361.52 g/mol
Exact Mass361.16
IUPAC Name4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine
SMILESC/N=C1/CN(O)C(c2ccccc2)=c2cc(C#C[Si](C)(C)C)ccc2=N1
InChIInChI=1S/C21H23N3OSi/c1-22-20-15-24(25)21(17-8-6-5-7-9-17)18-14-16(10-11-19(18)23-20)12-13-26(2,3)4/h5-11,14,25H,15H2,1-4H3/b22-20-
InChIKeyVNERTTGKGMOILI-XDOYNYLZSA-N
XLogP2.42
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine (CID 21065300) is 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine is C/N=C1/CN(O)C(c2ccccc2)=c2cc(C#C[Si](C)(C)C)ccc2=N1.
What is the InChIKey of 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine?
The InChIKey is VNERTTGKGMOILI-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H23N3OSi/c1-22-20-15-24(25)21(17-8-6-5-7-9-17)18-14-16(10-11-19(18)23-20)12-13-26(2,3)4/h5-11,14,25H,15H2,1-4H3/b22-20-.
What are the key properties of 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine?
4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine has a molecular weight of 361.52 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-5-phenyl-7-(2-trimethylsilylethynyl)-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 21065300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).