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

C20H25FN2O2 — CID 5106734

IUPAC1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2F)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C20H25FN2O2/c1-24-15-8-9-17(19(14-15)25-2)20(16-6-3-4-7-18(16)21)23-12-5-10-22-11-13-23/h3-4,6-9,14,20,22H,5,10-13H2,1-2H3
InChIKeyFBQHBZYQXBAWNY-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.23
Rot. Bonds5

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

1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 5106734) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
PubChem CID5106734
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2F)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C20H25FN2O2/c1-24-15-8-9-17(19(14-15)25-2)20(16-6-3-4-7-18(16)21)23-12-5-10-22-11-13-23/h3-4,6-9,14,20,22H,5,10-13H2,1-2H3
InChIKeyFBQHBZYQXBAWNY-UHFFFAOYSA-N
XLogP3.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(2,3-dichlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3600926
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3699847
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane (CID 5106734) is 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccccc2F)N2CCCNCC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is FBQHBZYQXBAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-24-15-8-9-17(19(14-15)25-2)20(16-6-3-4-7-18(16)21)23-12-5-10-22-11-13-23/h3-4,6-9,14,20,22H,5,10-13H2,1-2H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane?
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 344.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 5106734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).