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

C19H21F3N2O — CID 3737760

IUPAC1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCNCC1
InChIInChI=1S/C19H21F3N2O/c1-25-18-6-4-13(20)11-16(18)19(24-9-2-7-23-8-10-24)15-5-3-14(21)12-17(15)22/h3-6,11-12,19,23H,2,7-10H2,1H3
InChIKeyXSDKPCOMPQMOSJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.50
Rot. Bonds4

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

1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3737760) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3737760
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCNCC1
InChIInChI=1S/C19H21F3N2O/c1-25-18-6-4-13(20)11-16(18)19(24-9-2-7-23-8-10-24)15-5-3-14(21)12-17(15)22/h3-6,11-12,19,23H,2,7-10H2,1H3
InChIKeyXSDKPCOMPQMOSJ-UHFFFAOYSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4306494
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-[(2,4-difluorophenyl)-(2,4-dimethylphenyl)methyl]-1,4-diazepane
CID 5130926
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4637236
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3835706
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 4202298
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane (CID 3737760) is 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCNCC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is XSDKPCOMPQMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c1-25-18-6-4-13(20)11-16(18)19(24-9-2-7-23-8-10-24)15-5-3-14(21)12-17(15)22/h3-6,11-12,19,23H,2,7-10H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane?
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 350.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3737760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).