1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one

C12H14F2N2O — CID 105407900

IUPAC1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N2O/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-15-7-12(16)17/h4-6,15H,1-3,7-8H2
InChIKeyFETJUVGBJQKWOM-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.29
Rot. Bonds2

About 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one

1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one (PubChem CID 105407900) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
PubChem CID105407900
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2N2O/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-15-7-12(16)17/h4-6,15H,1-3,7-8H2
InChIKeyFETJUVGBJQKWOM-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 113365948
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
CID 117016152
1-(quinolin-6-ylmethyl)-1,4-diazepan-2-one
CID 65362005
1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362281
4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362067
3-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362431
3-fluoro-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362331
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one (CID 105407900) is 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one is O=C1CNCCCN1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is FETJUVGBJQKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-15-7-12(16)17/h4-6,15H,1-3,7-8H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one?
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 240.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 105407900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).