1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one

C21H24F2N2O — CID 24733242

IUPAC1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cc(C)cc(CN2CCN(Cc3cc(F)cc(F)c3)CCC2=O)c1
InChIInChI=1S/C21H24F2N2O/c1-15-7-16(2)9-17(8-15)14-25-6-5-24(4-3-21(25)26)13-18-10-19(22)12-20(23)11-18/h7-12H,3-6,13-14H2,1-2H3
InChIKeyROXRSEUMLOASRC-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.82
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one

1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24733242) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24733242
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cc(C)cc(CN2CCN(Cc3cc(F)cc(F)c3)CCC2=O)c1
InChIInChI=1S/C21H24F2N2O/c1-15-7-16(2)9-17(8-15)14-25-6-5-24(4-3-21(25)26)13-18-10-19(22)12-20(23)11-18/h7-12H,3-6,13-14H2,1-2H3
InChIKeyROXRSEUMLOASRC-UHFFFAOYSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one (CID 24733242) is 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one is Cc1cc(C)cc(CN2CCN(Cc3cc(F)cc(F)c3)CCC2=O)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ROXRSEUMLOASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-15-7-16(2)9-17(8-15)14-25-6-5-24(4-3-21(25)26)13-18-10-19(22)12-20(23)11-18/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 358.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).