3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine

C21H15BrN2 — CID 10937645

IUPAC3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine
SMILESBrC1C(c2ccccc2)=Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C21H15BrN2/c22-19-20(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-21(19)16-11-5-2-6-12-16/h1-14,19H
InChIKeyXVGBXDDHDNSRRT-UHFFFAOYSA-N
MW375.27 g/mol
LogP5.71
Rot. Bonds2

About 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine

3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine (PubChem CID 10937645) has the molecular formula C21H15BrN2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine
PubChem CID10937645
Molecular FormulaC21H15BrN2
Molecular Weight375.27 g/mol
Exact Mass374.04
IUPAC Name3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine
SMILESBrC1C(c2ccccc2)=Nc2ccccc2N=C1c1ccccc1
InChIInChI=1S/C21H15BrN2/c22-19-20(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-21(19)16-11-5-2-6-12-16/h1-14,19H
InChIKeyXVGBXDDHDNSRRT-UHFFFAOYSA-N
XLogP5.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.27
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine?
The IUPAC name of 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine (CID 10937645) is 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine.
What is the SMILES notation for 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine?
The canonical SMILES for 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine is BrC1C(c2ccccc2)=Nc2ccccc2N=C1c1ccccc1.
What is the InChIKey of 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine?
The InChIKey is XVGBXDDHDNSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2/c22-19-20(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-21(19)16-11-5-2-6-12-16/h1-14,19H.
What are the key properties of 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine?
3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine has a molecular weight of 375.27 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-diphenyl-3H-1,5-benzodiazepine is sourced from PubChem (CID 10937645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).