1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

C15H19FN2O3 — CID 102879818

IUPAC1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(CN2CCC(=O)NC(C)(C)C2=O)c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-15(2)14(20)18(7-6-13(19)17-15)9-10-4-5-11(21-3)8-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyZQFZXOHEJXFNTJ-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.46
Rot. Bonds3

About 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 102879818) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID102879818
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(CN2CCC(=O)NC(C)(C)C2=O)c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-15(2)14(20)18(7-6-13(19)17-15)9-10-4-5-11(21-3)8-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyZQFZXOHEJXFNTJ-UHFFFAOYSA-N
XLogP1.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 102879818) is 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is COc1ccc(CN2CCC(=O)NC(C)(C)C2=O)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is ZQFZXOHEJXFNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(2)14(20)18(7-6-13(19)17-15)9-10-4-5-11(21-3)8-12(10)16/h4-5,8H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 294.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 102879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).