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

C11H14BrN3O — CID 104810269

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C11H14BrN3O/c12-9-2-3-10(14-6-9)8-15-5-1-4-13-7-11(15)16/h2-3,6,13H,1,4-5,7-8H2
InChIKeyNBUGKGVJEIZJCV-UHFFFAOYSA-N
MW284.16 g/mol
LogP1.17
Rot. Bonds2

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

1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one (PubChem CID 104810269) has the molecular formula C11H14BrN3O and a molecular weight of 284.16 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one
PubChem CID104810269
Molecular FormulaC11H14BrN3O
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C11H14BrN3O/c12-9-2-3-10(14-6-9)8-15-5-1-4-13-7-11(15)16/h2-3,6,13H,1,4-5,7-8H2
InChIKeyNBUGKGVJEIZJCV-UHFFFAOYSA-N
XLogP1.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one (CID 104810269) is 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one is O=C1CNCCCN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one?
The InChIKey is NBUGKGVJEIZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O/c12-9-2-3-10(14-6-9)8-15-5-1-4-13-7-11(15)16/h2-3,6,13H,1,4-5,7-8H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one?
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one has a molecular weight of 284.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 104810269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).