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

C20H24BrFN2O2 — CID 3770167

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc(F)cc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C20H24BrFN2O2/c1-25-18-12-16(17(21)13-19(18)26-2)20(14-4-6-15(22)7-5-14)24-10-3-8-23-9-11-24/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyQKBKWYOYRMFWTC-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.99
Rot. Bonds5

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

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 3770167) has the molecular formula C20H24BrFN2O2 and a molecular weight of 423.33 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID3770167
Molecular FormulaC20H24BrFN2O2
Molecular Weight423.33 g/mol
Exact Mass422.10
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc(F)cc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C20H24BrFN2O2/c1-25-18-12-16(17(21)13-19(18)26-2)20(14-4-6-15(22)7-5-14)24-10-3-8-23-9-11-24/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyQKBKWYOYRMFWTC-UHFFFAOYSA-N
XLogP3.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (CID 3770167) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is COc1cc(Br)c(C(c2ccc(F)cc2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is QKBKWYOYRMFWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O2/c1-25-18-12-16(17(21)13-19(18)26-2)20(14-4-6-15(22)7-5-14)24-10-3-8-23-9-11-24/h4-7,12-13,20,23H,3,8-11H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 423.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3770167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).