1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane

C21H27BrN2O3 — CID 5158278

IUPAC1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(Br)cc1C(c1cccc(OC)c1OC)N1CCCNCC1
InChIInChI=1S/C21H27BrN2O3/c1-25-18-9-8-15(22)14-17(18)20(24-12-5-10-23-11-13-24)16-6-4-7-19(26-2)21(16)27-3/h4,6-9,14,20,23H,5,10-13H2,1-3H3
InChIKeySXILOLXNUNTPDK-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.86
Rot. Bonds6

About 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane

1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 5158278) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID5158278
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(Br)cc1C(c1cccc(OC)c1OC)N1CCCNCC1
InChIInChI=1S/C21H27BrN2O3/c1-25-18-9-8-15(22)14-17(18)20(24-12-5-10-23-11-13-24)16-6-4-7-19(26-2)21(16)27-3/h4,6-9,14,20,23H,5,10-13H2,1-3H3
InChIKeySXILOLXNUNTPDK-UHFFFAOYSA-N
XLogP3.86
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[(5-bromo-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperazine
CID 3809899

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane (CID 5158278) is 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(Br)cc1C(c1cccc(OC)c1OC)N1CCCNCC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is SXILOLXNUNTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-25-18-9-8-15(22)14-17(18)20(24-12-5-10-23-11-13-24)16-6-4-7-19(26-2)21(16)27-3/h4,6-9,14,20,23H,5,10-13H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 435.36 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 5158278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).