4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile

C19H17N3O — CID 121278131

IUPAC4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccc(C#N)cc3)c2N1
InChIInChI=1S/C19H17N3O/c1-13-11-18(23)22-17-4-2-3-16(19(17)21-13)10-9-14-5-7-15(12-20)8-6-14/h2-10,13,21H,11H2,1H3,(H,22,23)/b10-9+/t13-/m1/s1
InChIKeyZERLCZDJHTXVMU-WTNCMQEWSA-N
MW303.37 g/mol
LogP3.87
Rot. Bonds2

About 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile

4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile (PubChem CID 121278131) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
PubChem CID121278131
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccc(C#N)cc3)c2N1
InChIInChI=1S/C19H17N3O/c1-13-11-18(23)22-17-4-2-3-16(19(17)21-13)10-9-14-5-7-15(12-20)8-6-14/h2-10,13,21H,11H2,1H3,(H,22,23)/b10-9+/t13-/m1/s1
InChIKeyZERLCZDJHTXVMU-WTNCMQEWSA-N
XLogP3.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile (CID 121278131) is 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile is C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccc(C#N)cc3)c2N1.
What is the InChIKey of 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
The InChIKey is ZERLCZDJHTXVMU-WTNCMQEWSA-N. The full InChI is InChI=1S/C19H17N3O/c1-13-11-18(23)22-17-4-2-3-16(19(17)21-13)10-9-14-5-7-15(12-20)8-6-14/h2-10,13,21H,11H2,1H3,(H,22,23)/b10-9+/t13-/m1/s1.
What are the key properties of 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile?
4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]benzonitrile is sourced from PubChem (CID 121278131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).