1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one

C11H14FN3O — CID 126774479

IUPAC1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(F)cn2)CCN1
InChIInChI=1S/C11H14FN3O/c12-9-1-2-10(14-7-9)8-15-5-3-11(16)13-4-6-15/h1-2,7H,3-6,8H2,(H,13,16)
InChIKeyLUTKXRRKRWYLJE-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.54
Rot. Bonds2

About 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one

1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one (PubChem CID 126774479) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one
PubChem CID126774479
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(F)cn2)CCN1
InChIInChI=1S/C11H14FN3O/c12-9-1-2-10(14-7-9)8-15-5-3-11(16)13-4-6-15/h1-2,7H,3-6,8H2,(H,13,16)
InChIKeyLUTKXRRKRWYLJE-UHFFFAOYSA-N
XLogP0.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one (CID 126774479) is 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(F)cn2)CCN1.
What is the InChIKey of 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one?
The InChIKey is LUTKXRRKRWYLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c12-9-1-2-10(14-7-9)8-15-5-3-11(16)13-4-6-15/h1-2,7H,3-6,8H2,(H,13,16).
What are the key properties of 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one?
1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one has a molecular weight of 223.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-pyridinyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).