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

C17H18Br2N2 — CID 64943420

IUPAC1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
SMILESBrc1ccc(Br)c(N2CCCNC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyNBGAYALLZURXFU-UHFFFAOYSA-N
MW410.15 g/mol
LogP4.75
Rot. Bonds2

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

1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane (PubChem CID 64943420) has the molecular formula C17H18Br2N2 and a molecular weight of 410.15 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
PubChem CID64943420
Molecular FormulaC17H18Br2N2
Molecular Weight410.15 g/mol
Exact Mass407.98
IUPAC Name1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
SMILESBrc1ccc(Br)c(N2CCCNC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyNBGAYALLZURXFU-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.15
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
CID 64944133
1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane
CID 64944181
1-(2-bromo-5-fluorophenyl)-3-phenylpiperazine
CID 107640112
1,3-diphenyl-1,4-diazepane
CID 64944093
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
CID 107531557
1-(3,5-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64943123
1-(2,6-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64944507
1-(3-methylphenyl)-3-phenyl-1,4-diazepane
CID 64944303
1-(2,6-dibromophenyl)-3-phenylpiperazine
CID 107603858
1-(2-bromo-5-methylphenyl)-3-methyl-1,4-diazepane
CID 82758192
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane (CID 64943420) is 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane is Brc1ccc(Br)c(N2CCCNC(c3ccccc3)C2)c1.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane?
The InChIKey is NBGAYALLZURXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2.
What are the key properties of 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane?
1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane has a molecular weight of 410.15 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64943420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).