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

C13H16F2N2O — CID 82929772

IUPAC1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H16F2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyLIMJOBBKTMZBEQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.68
Rot. Bonds2

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

1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 82929772) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID82929772
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H16F2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyLIMJOBBKTMZBEQ-UHFFFAOYSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258827
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
1-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 114933249
1-[(3,4-difluorophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 82930055
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
CID 63258734
1-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64966667
1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63606616
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64882185

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one (CID 82929772) is 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one is CC1NCCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is LIMJOBBKTMZBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)12(15)7-10/h3-4,7,9,16H,2,5-6,8H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 82929772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).