1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane

C17H18BrClN2 — CID 64944181

IUPAC1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane
SMILESClc1cc(Br)ccc1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H18BrClN2/c18-14-7-8-17(15(19)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
InChIKeyBMVUICHPPZLHCL-UHFFFAOYSA-N
MW365.70 g/mol
LogP4.64
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane

1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane (PubChem CID 64944181) has the molecular formula C17H18BrClN2 and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane
PubChem CID64944181
Molecular FormulaC17H18BrClN2
Molecular Weight365.70 g/mol
Exact Mass364.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane
SMILESClc1cc(Br)ccc1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H18BrClN2/c18-14-7-8-17(15(19)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
InChIKeyBMVUICHPPZLHCL-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromophenyl)-3-phenyl-1,4-diazepane
CID 64943420
1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
CID 64944133
1-(2-chloro-5-fluorophenyl)-3-phenyl-1,4-diazepane
CID 107531557
1,3-diphenyl-1,4-diazepane
CID 64944093
1-(4-bromo-2-chlorophenyl)-2-methyl-5-phenylpiperazine
CID 64934541
1-(2-chloro-6-methylphenyl)-3-phenyl-1,4-diazepane
CID 66254921
1-(3,5-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64943123
1-(5-chloro-2-fluorophenyl)-3-phenylpiperazine
CID 64924315
1-(2,6-difluorophenyl)-3-phenyl-1,4-diazepane
CID 64944507
1-(3-methylphenyl)-3-phenyl-1,4-diazepane
CID 64944303
1-(2-bromo-5-fluorophenyl)-3-phenylpiperazine
CID 107640112
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane (CID 64944181) is 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane is Clc1cc(Br)ccc1N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane?
The InChIKey is BMVUICHPPZLHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2/c18-14-7-8-17(15(19)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-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane?
1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane has a molecular weight of 365.70 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).