1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane

C20H24F2N2 — CID 4637236

IUPAC1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(c2ccc(F)cc2F)N2CCCNCC2)c1
InChIInChI=1S/C20H24F2N2/c1-14-4-5-15(2)18(12-14)20(24-10-3-8-23-9-11-24)17-7-6-16(21)13-19(17)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyIDQRXZBESAULOA-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.97
Rot. Bonds3

About 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane

1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane (PubChem CID 4637236) has the molecular formula C20H24F2N2 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
PubChem CID4637236
Molecular FormulaC20H24F2N2
Molecular Weight330.42 g/mol
Exact Mass330.19
IUPAC Name1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(c2ccc(F)cc2F)N2CCCNCC2)c1
InChIInChI=1S/C20H24F2N2/c1-14-4-5-15(2)18(12-14)20(24-10-3-8-23-9-11-24)17-7-6-16(21)13-19(17)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyIDQRXZBESAULOA-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)-(2,4-dimethylphenyl)methyl]-1,4-diazepane
CID 5130926
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(2,4-difluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 5211838
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3330393
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperazine
CID 4312226
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(2,4-difluorophenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4306494
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane (CID 4637236) is 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane is Cc1ccc(C)c(C(c2ccc(F)cc2F)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The InChIKey is IDQRXZBESAULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2/c1-14-4-5-15(2)18(12-14)20(24-10-3-8-23-9-11-24)17-7-6-16(21)13-19(17)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane has a molecular weight of 330.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4637236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).