1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane

C26H28F2N2O2 — CID 3835706

IUPAC1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccc(F)cc2F)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28F2N2O2/c1-31-25-16-20(8-11-24(25)32-18-19-6-3-2-4-7-19)26(30-14-5-12-29-13-15-30)22-10-9-21(27)17-23(22)28/h2-4,6-11,16-17,26,29H,5,12-15,18H2,1H3
InChIKeyWPFKJICEGRHCJB-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.94
Rot. Bonds7

About 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane

1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3835706) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3835706
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccc(F)cc2F)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28F2N2O2/c1-31-25-16-20(8-11-24(25)32-18-19-6-3-2-4-7-19)26(30-14-5-12-29-13-15-30)22-10-9-21(27)17-23(22)28/h2-4,6-11,16-17,26,29H,5,12-15,18H2,1H3
InChIKeyWPFKJICEGRHCJB-UHFFFAOYSA-N
XLogP4.94
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777
1-[(2,4-difluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3766274
1-[furan-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3443710
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(4-fluorophenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3558640
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3835706) is 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is COc1cc(C(c2ccc(F)cc2F)N2CCCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is WPFKJICEGRHCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-31-25-16-20(8-11-24(25)32-18-19-6-3-2-4-7-19)26(30-14-5-12-29-13-15-30)22-10-9-21(27)17-23(22)28/h2-4,6-11,16-17,26,29H,5,12-15,18H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 438.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3835706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).