2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile

C28H19N5O2 — CID 22448689

IUPAC2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile
SMILESN#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIInChI=1S/C28H19N5O2/c29-11-14-35-27-17-26-25(16-22(27)10-9-20-5-2-1-3-6-20)32-28(34)18-24(31-26)21-7-4-8-23(15-21)33-13-12-30-19-33/h1-8,12-13,15-17,19H,14,18H2,(H,32,34)
InChIKeyMIKJDYQBHVZYBY-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.64
Rot. Bonds4

About 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile

2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile (PubChem CID 22448689) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile
PubChem CID22448689
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile
SMILESN#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIInChI=1S/C28H19N5O2/c29-11-14-35-27-17-26-25(16-22(27)10-9-20-5-2-1-3-6-20)32-28(34)18-24(31-26)21-7-4-8-23(15-21)33-13-12-30-19-33/h1-8,12-13,15-17,19H,14,18H2,(H,32,34)
InChIKeyMIKJDYQBHVZYBY-UHFFFAOYSA-N
XLogP4.64
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile (CID 22448689) is 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile is N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2.
What is the InChIKey of 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile?
The InChIKey is MIKJDYQBHVZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O2/c29-11-14-35-27-17-26-25(16-22(27)10-9-20-5-2-1-3-6-20)32-28(34)18-24(31-26)21-7-4-8-23(15-21)33-13-12-30-19-33/h1-8,12-13,15-17,19H,14,18H2,(H,32,34).
What are the key properties of 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile?
2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile has a molecular weight of 457.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-imidazol-1-ylphenyl)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-7-yl]oxy]acetonitrile is sourced from PubChem (CID 22448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).