3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane

C17H24Br2N2 — CID 64943616

IUPAC3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
SMILESBrc1ccc(Br)c(N2CCCNC(C3CCCCC3)C2)c1
InChIInChI=1S/C17H24Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyWINJTBVODUJMIP-UHFFFAOYSA-N
MW416.20 g/mol
LogP4.96
Rot. Bonds2

About 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane

3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane (PubChem CID 64943616) has the molecular formula C17H24Br2N2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
PubChem CID64943616
Molecular FormulaC17H24Br2N2
Molecular Weight416.20 g/mol
Exact Mass414.03
IUPAC Name3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
SMILESBrc1ccc(Br)c(N2CCCNC(C3CCCCC3)C2)c1
InChIInChI=1S/C17H24Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyWINJTBVODUJMIP-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 107640057
1-(2-bromophenyl)-3-cyclohexylpiperazine
CID 64926277
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 104781748
1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
CID 64943420
1-(4-chloro-2-fluorophenyl)-3-cyclohexyl-1,4-diazepane
CID 64943824
1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
CID 107639977
3-cyclohexyl-1-(2,3-dimethylphenyl)-1,4-diazepane
CID 64944097
1-(3-bromo-2-methylphenyl)-3-cyclohexylpiperazine
CID 107639855
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
CID 82758192
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane (CID 64943616) is 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane is Brc1ccc(Br)c(N2CCCNC(C3CCCCC3)C2)c1.
What is the InChIKey of 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane?
The InChIKey is WINJTBVODUJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2.
What are the key properties of 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane?
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane has a molecular weight of 416.20 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane is sourced from PubChem (CID 64943616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).