1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione

C12H13FN2O2 — CID 64883955

IUPAC1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2ccc(F)cc2)C(=O)CN1
InChIInChI=1S/C12H13FN2O2/c13-10-3-1-9(2-4-10)8-15-6-5-11(16)14-7-12(15)17/h1-4H,5-8H2,(H,14,16)
InChIKeyKMUBEMMGVWXOKZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.67
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione

1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 64883955) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID64883955
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2ccc(F)cc2)C(=O)CN1
InChIInChI=1S/C12H13FN2O2/c13-10-3-1-9(2-4-10)8-15-6-5-11(16)14-7-12(15)17/h1-4H,5-8H2,(H,14,16)
InChIKeyKMUBEMMGVWXOKZ-UHFFFAOYSA-N
XLogP0.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64881823
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64884559
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719
4-[(4-fluorophenyl)methyl]-1-propan-2-yl-1,4-diazepan-5-one
CID 26334076
4-ethyl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 166827609
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882286

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione (CID 64883955) is 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione is O=C1CCN(Cc2ccc(F)cc2)C(=O)CN1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is KMUBEMMGVWXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-10-3-1-9(2-4-10)8-15-6-5-11(16)14-7-12(15)17/h1-4H,5-8H2,(H,14,16).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione?
1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 236.25 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).