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

C19H19F3N2O — CID 24733239

IUPAC1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(F)cc(F)c2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C19H19F3N2O/c20-16-3-1-14(2-4-16)13-24-8-7-23(6-5-19(24)25)12-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2
InChIKeyYHXASFPQZHEMBT-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.34
Rot. Bonds4

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

1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24733239) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID24733239
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cc(F)cc(F)c2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C19H19F3N2O/c20-16-3-1-14(2-4-16)13-24-8-7-23(6-5-19(24)25)12-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2
InChIKeyYHXASFPQZHEMBT-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.34
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-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one (CID 24733239) is 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cc(F)cc(F)c2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is YHXASFPQZHEMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c20-16-3-1-14(2-4-16)13-24-8-7-23(6-5-19(24)25)12-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 348.37 g/mol, XLogP of 3.34, 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-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).