7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C21H14Cl2N4O — CID 171354898

IUPAC7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O/c22-14-6-9-16(10-7-14)26-27-20-21(28)24-18-11-8-15(23)12-17(18)19(25-20)13-4-2-1-3-5-13/h1-12,20H,(H,24,28)/b27-26+
InChIKeyKJRLDGPUAAYCJO-CYYJNZCTSA-N
MW409.28 g/mol
LogP5.89
Rot. Bonds3

About 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 171354898) has the molecular formula C21H14Cl2N4O and a molecular weight of 409.28 g/mol. Its IUPAC name is 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID171354898
Molecular FormulaC21H14Cl2N4O
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O/c22-14-6-9-16(10-7-14)26-27-20-21(28)24-18-11-8-15(23)12-17(18)19(25-20)13-4-2-1-3-5-13/h1-12,20H,(H,24,28)/b27-26+
InChIKeyKJRLDGPUAAYCJO-CYYJNZCTSA-N
XLogP5.89
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 171354898) is 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KJRLDGPUAAYCJO-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H14Cl2N4O/c22-14-6-9-16(10-7-14)26-27-20-21(28)24-18-11-8-15(23)12-17(18)19(25-20)13-4-2-1-3-5-13/h1-12,20H,(H,24,28)/b27-26+.
What are the key properties of 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 409.28 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-chlorophenyl)diazenyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 171354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).