7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C10H12BrFN2 — CID 83825733

IUPAC7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCN1CCCNc2cc(F)c(Br)cc21
InChIInChI=1S/C10H12BrFN2/c1-14-4-2-3-13-9-6-8(12)7(11)5-10(9)14/h5-6,13H,2-4H2,1H3
InChIKeyCLECIUBQBRDHON-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.84
Rot. Bonds

About 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 83825733) has the molecular formula C10H12BrFN2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID83825733
Molecular FormulaC10H12BrFN2
Molecular Weight259.12 g/mol
Exact Mass258.02
IUPAC Name7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCN1CCCNc2cc(F)c(Br)cc21
InChIInChI=1S/C10H12BrFN2/c1-14-4-2-3-13-9-6-8(12)7(11)5-10(9)14/h5-6,13H,2-4H2,1H3
InChIKeyCLECIUBQBRDHON-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-8-fluoro-5-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 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 83825733) is 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is CN1CCCNc2cc(F)c(Br)cc21.
What is the InChIKey of 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is CLECIUBQBRDHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2/c1-14-4-2-3-13-9-6-8(12)7(11)5-10(9)14/h5-6,13H,2-4H2,1H3.
What are the key properties of 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 259.12 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 83825733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).