3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C26H20N4O — CID 18613404

IUPAC3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESCN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIInChI=1S/C26H20N4O/c1-30(2)25-15-24-23(14-21(25)12-11-18-7-4-3-5-8-18)29-26(31)16-22(28-24)20-10-6-9-19(13-20)17-27/h3-10,13-15H,16H2,1-2H3,(H,29,31)
InChIKeyJFHSXTVRMLNYBV-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.49
Rot. Bonds2

About 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 18613404) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
PubChem CID18613404
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESCN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIInChI=1S/C26H20N4O/c1-30(2)25-15-24-23(14-21(25)12-11-18-7-4-3-5-8-18)29-26(31)16-22(28-24)20-10-6-9-19(13-20)17-27/h3-10,13-15H,16H2,1-2H3,(H,29,31)
InChIKeyJFHSXTVRMLNYBV-UHFFFAOYSA-N
XLogP4.49
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22448830
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
3-(8-methylsulfonyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 71284296
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 22224946
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
CID 18613233
7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438
7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22762348

Frequently Asked Questions

What is the IUPAC name of 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The IUPAC name of 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 18613404) is 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is CN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2.
What is the InChIKey of 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The InChIKey is JFHSXTVRMLNYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O/c1-30(2)25-15-24-23(14-21(25)12-11-18-7-4-3-5-8-18)29-26(31)16-22(28-24)20-10-6-9-19(13-20)17-27/h3-10,13-15H,16H2,1-2H3,(H,29,31).
What are the key properties of 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(dimethylamino)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 18613404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).