1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane

C24H25BrN2O — CID 3745740

IUPAC1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCNCC2)cc1
InChIInChI=1S/C24H25BrN2O/c25-21-12-10-19(11-13-21)24(27-16-5-14-26-15-17-27)20-6-4-9-23(18-20)28-22-7-2-1-3-8-22/h1-4,6-13,18,24,26H,5,14-17H2
InChIKeyRQEXMHZCPUOAPE-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.63
Rot. Bonds5

About 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane

1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3745740) has the molecular formula C24H25BrN2O and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
PubChem CID3745740
Molecular FormulaC24H25BrN2O
Molecular Weight437.38 g/mol
Exact Mass436.12
IUPAC Name1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
SMILESBrc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCNCC2)cc1
InChIInChI=1S/C24H25BrN2O/c25-21-12-10-19(11-13-21)24(27-16-5-14-26-15-17-27)20-6-4-9-23(18-20)28-22-7-2-1-3-8-22/h1-4,6-13,18,24,26H,5,14-17H2
InChIKeyRQEXMHZCPUOAPE-UHFFFAOYSA-N
XLogP5.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(4-methoxyphenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3878375
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3848563
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
CID 3909785
1-[(2,4-dichlorophenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3597593

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane (CID 3745740) is 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane is Brc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is RQEXMHZCPUOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O/c25-21-12-10-19(11-13-21)24(27-16-5-14-26-15-17-27)20-6-4-9-23(18-20)28-22-7-2-1-3-8-22/h1-4,6-13,18,24,26H,5,14-17H2.
What are the key properties of 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane?
1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 437.38 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3745740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).