5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

C16H16BrFN2 — CID 115311446

IUPAC5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1cc(Br)cc(CN2CCCNc3ccccc32)c1
InChIInChI=1S/C16H16BrFN2/c17-13-8-12(9-14(18)10-13)11-20-7-3-6-19-15-4-1-2-5-16(15)20/h1-2,4-5,8-10,19H,3,6-7,11H2
InChIKeyRUDPYBCGWKSMBO-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.41
Rot. Bonds2

About 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 115311446) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID115311446
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1cc(Br)cc(CN2CCCNc3ccccc32)c1
InChIInChI=1S/C16H16BrFN2/c17-13-8-12(9-14(18)10-13)11-20-7-3-6-19-15-4-1-2-5-16(15)20/h1-2,4-5,8-10,19H,3,6-7,11H2
InChIKeyRUDPYBCGWKSMBO-UHFFFAOYSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine 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 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 115311446) is 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Fc1cc(Br)cc(CN2CCCNc3ccccc32)c1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is RUDPYBCGWKSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-13-8-12(9-14(18)10-13)11-20-7-3-6-19-15-4-1-2-5-16(15)20/h1-2,4-5,8-10,19H,3,6-7,11H2.
What are the key properties of 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 335.22 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115311446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).