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

C22H14ClN3O — CID 22224678

IUPAC3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(-c4ccc(Cl)cc4)cc3NC(=O)C2)c1
InChIInChI=1S/C22H14ClN3O/c23-18-7-4-15(5-8-18)16-6-9-19-21(11-16)26-22(27)12-20(25-19)17-3-1-2-14(10-17)13-24/h1-11H,12H2,(H,26,27)
InChIKeyIJIHELGRIKNYMD-UHFFFAOYSA-N
MW371.83 g/mol
LogP5.34
Rot. Bonds2

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

3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 22224678) has the molecular formula C22H14ClN3O and a molecular weight of 371.83 g/mol. Its IUPAC name is 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
PubChem CID22224678
Molecular FormulaC22H14ClN3O
Molecular Weight371.83 g/mol
Exact Mass371.08
IUPAC Name3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(-c4ccc(Cl)cc4)cc3NC(=O)C2)c1
InChIInChI=1S/C22H14ClN3O/c23-18-7-4-15(5-8-18)16-6-9-19-21(11-16)26-22(27)12-20(25-19)17-3-1-2-14(10-17)13-24/h1-11H,12H2,(H,26,27)
InChIKeyIJIHELGRIKNYMD-UHFFFAOYSA-N
XLogP5.34
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The IUPAC name of 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 22224678) is 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is N#Cc1cccc(C2=Nc3ccc(-c4ccc(Cl)cc4)cc3NC(=O)C2)c1.
What is the InChIKey of 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The InChIKey is IJIHELGRIKNYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O/c23-18-7-4-15(5-8-18)16-6-9-19-21(11-16)26-22(27)12-20(25-19)17-3-1-2-14(10-17)13-24/h1-11H,12H2,(H,26,27).
What are the key properties of 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 371.83 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 22224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).