4-pyridin-4-yl-1,4-diazepan-5-one

C10H13N3O — CID 115100494

IUPAC4-pyridin-4-yl-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccncc1
InChIInChI=1S/C10H13N3O/c14-10-3-6-12-7-8-13(10)9-1-4-11-5-2-9/h1-2,4-5,12H,3,6-8H2
InChIKeyBCXALELDQNELMU-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.41
Rot. Bonds1

About 4-pyridin-4-yl-1,4-diazepan-5-one

4-pyridin-4-yl-1,4-diazepan-5-one (PubChem CID 115100494) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-pyridin-4-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-pyridin-4-yl-1,4-diazepan-5-one
PubChem CID115100494
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-pyridin-4-yl-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccncc1
InChIInChI=1S/C10H13N3O/c14-10-3-6-12-7-8-13(10)9-1-4-11-5-2-9/h1-2,4-5,12H,3,6-8H2
InChIKeyBCXALELDQNELMU-UHFFFAOYSA-N
XLogP0.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1,4-diazepan-5-one?
The IUPAC name of 4-pyridin-4-yl-1,4-diazepan-5-one (CID 115100494) is 4-pyridin-4-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-pyridin-4-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-pyridin-4-yl-1,4-diazepan-5-one is O=C1CCNCCN1c1ccncc1.
What is the InChIKey of 4-pyridin-4-yl-1,4-diazepan-5-one?
The InChIKey is BCXALELDQNELMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c14-10-3-6-12-7-8-13(10)9-1-4-11-5-2-9/h1-2,4-5,12H,3,6-8H2.
What are the key properties of 4-pyridin-4-yl-1,4-diazepan-5-one?
4-pyridin-4-yl-1,4-diazepan-5-one has a molecular weight of 191.23 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1,4-diazepan-5-one is sourced from PubChem (CID 115100494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).