1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane

C13H18BrFN2 — CID 64869799

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2/c1-10-4-5-16-6-7-17(10)9-11-8-12(14)2-3-13(11)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyIVIKAOCROIYOFZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane

1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane (PubChem CID 64869799) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
PubChem CID64869799
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFN2/c1-10-4-5-16-6-7-17(10)9-11-8-12(14)2-3-13(11)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyIVIKAOCROIYOFZ-UHFFFAOYSA-N
XLogP2.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane with MolForge

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

Launch Full Analysis

Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine
CID 64845054
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
1-[(4-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64869395
1-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 107888732
1-[(5-bromo-2-fluorophenyl)methyl]-5-cyclopropyl-2,5-dimethylpiperazine
CID 64877865
1-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273349
1-benzyl-7-methyl-1,4-diazepane
CID 56828058
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]piperidine
CID 80679697
1-[(3,5-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870777
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64880150

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane (CID 64869799) is 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane is CC1CCNCCN1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is IVIKAOCROIYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-10-4-5-16-6-7-17(10)9-11-8-12(14)2-3-13(11)15/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane?
1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 301.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 64869799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).