3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C23H14N4O — CID 22224608

IUPAC3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C#Cc4ccccn4)cc3NC(=O)C2)c1
InChIInChI=1S/C23H14N4O/c24-15-17-4-3-5-18(12-17)21-14-23(28)27-22-13-16(8-10-20(22)26-21)7-9-19-6-1-2-11-25-19/h1-6,8,10-13H,14H2,(H,27,28)
InChIKeyZGTFTBBVGFPVIU-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.82
Rot. Bonds1

About 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 22224608) has the molecular formula C23H14N4O and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
PubChem CID22224608
Molecular FormulaC23H14N4O
Molecular Weight362.39 g/mol
Exact Mass362.12
IUPAC Name3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C#Cc4ccccn4)cc3NC(=O)C2)c1
InChIInChI=1S/C23H14N4O/c24-15-17-4-3-5-18(12-17)21-14-23(28)27-22-13-16(8-10-20(22)26-21)7-9-19-6-1-2-11-25-19/h1-6,8,10-13H,14H2,(H,27,28)
InChIKeyZGTFTBBVGFPVIU-UHFFFAOYSA-N
XLogP3.82
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The IUPAC name of 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 22224608) is 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccn4)cc3NC(=O)C2)c1.
What is the InChIKey of 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The InChIKey is ZGTFTBBVGFPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4O/c24-15-17-4-3-5-18(12-17)21-14-23(28)27-22-13-16(8-10-20(22)26-21)7-9-19-6-1-2-11-25-19/h1-6,8,10-13H,14H2,(H,27,28).
What are the key properties of 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-8-(2-pyridin-2-ylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 22224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).