7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde

C16H11BrN2O — CID 174464075

IUPAC7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1=CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H11BrN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-10,19H
InChIKeyFEVJLFLQKOGGIX-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.75
Rot. Bonds2

About 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde

7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174464075) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174464075
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1=CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H11BrN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-10,19H
InChIKeyFEVJLFLQKOGGIX-UHFFFAOYSA-N
XLogP3.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde 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 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde (CID 174464075) is 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde is O=CC1=CN=C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is FEVJLFLQKOGGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)18-9-13(10-20)19-15/h1-10,19H.
What are the key properties of 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde?
7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 327.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-1H-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174464075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).