1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one

C15H19FN2O3 — CID 62046418

IUPAC1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C15H19FN2O3/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-9-7-13(19)17-8-10-18/h3-6H,7-10H2,1-2H3,(H,17,19)
InChIKeyIZBRWKKAQFSTIF-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.33
Rot. Bonds3

About 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one

1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one (PubChem CID 62046418) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one
PubChem CID62046418
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C15H19FN2O3/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-9-7-13(19)17-8-10-18/h3-6H,7-10H2,1-2H3,(H,17,19)
InChIKeyIZBRWKKAQFSTIF-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one (CID 62046418) is 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one is CC(C)(Oc1ccc(F)cc1)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one?
The InChIKey is IZBRWKKAQFSTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-9-7-13(19)17-8-10-18/h3-6H,7-10H2,1-2H3,(H,17,19).
What are the key properties of 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one?
1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one has a molecular weight of 294.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62046418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).