3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide

C20H23BrFN3O — CID 44528445

IUPAC3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Br)cc(N3CCCN(C)CC3)c2)cc1F
InChIInChI=1S/C20H23BrFN3O/c1-14-4-5-17(13-19(14)22)23-20(26)15-10-16(21)12-18(11-15)25-7-3-6-24(2)8-9-25/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyMWDIZDFVXFOWKY-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.29
Rot. Bonds3

About 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide

3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide (PubChem CID 44528445) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide
PubChem CID44528445
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Br)cc(N3CCCN(C)CC3)c2)cc1F
InChIInChI=1S/C20H23BrFN3O/c1-14-4-5-17(13-19(14)22)23-20(26)15-10-16(21)12-18(11-15)25-7-3-6-24(2)8-9-25/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,26)
InChIKeyMWDIZDFVXFOWKY-UHFFFAOYSA-N
XLogP4.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide 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

4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
N-(3-bromo-4-fluorophenyl)-3-fluoro-4-methylbenzamide
CID 115661442
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
CID 18960619
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
3,5-dibromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 107980248
N-(3-fluoro-4-methylphenyl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 71778546

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide?
The IUPAC name of 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide (CID 44528445) is 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide is Cc1ccc(NC(=O)c2cc(Br)cc(N3CCCN(C)CC3)c2)cc1F.
What is the InChIKey of 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide?
The InChIKey is MWDIZDFVXFOWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-14-4-5-17(13-19(14)22)23-20(26)15-10-16(21)12-18(11-15)25-7-3-6-24(2)8-9-25/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,26).
What are the key properties of 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide?
3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide has a molecular weight of 420.33 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-fluoro-4-methylphenyl)-5-(4-methyl-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 44528445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).