(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one

C22H15BrN2O — CID 135800958

IUPAC(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Br)cc2C(c2ccccc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13+
InChIKeyNYTWPVPEDJGQNV-DEDYPNTBSA-N
MW403.28 g/mol
LogP5.28
Rot. Bonds2

About (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one

(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one (PubChem CID 135800958) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one
PubChem CID135800958
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Br)cc2C(c2ccccc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C22H15BrN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13+
InChIKeyNYTWPVPEDJGQNV-DEDYPNTBSA-N
XLogP5.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one (CID 135800958) is (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Br)cc2C(c2ccccc2)=N/C1=C/c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is NYTWPVPEDJGQNV-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13+.
What are the key properties of (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one?
(3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 403.28 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-7-bromo-5-phenyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135800958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).