3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one

C15H17N5O2 — CID 56778465

IUPAC3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C15H17N5O2/c21-14-12(4-1-6-16-14)15(22)20-9-3-8-19(10-11-20)13-5-2-7-17-18-13/h1-2,4-7H,3,8-11H2,(H,16,21)
InChIKeyOKKKMPVFKGFMGM-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.52
Rot. Bonds2

About 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one

3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one (PubChem CID 56778465) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
PubChem CID56778465
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C15H17N5O2/c21-14-12(4-1-6-16-14)15(22)20-9-3-8-19(10-11-20)13-5-2-7-17-18-13/h1-2,4-7H,3,8-11H2,(H,16,21)
InChIKeyOKKKMPVFKGFMGM-UHFFFAOYSA-N
XLogP0.52
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one?
The IUPAC name of 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one (CID 56778465) is 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one?
The InChIKey is OKKKMPVFKGFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c21-14-12(4-1-6-16-14)15(22)20-9-3-8-19(10-11-20)13-5-2-7-17-18-13/h1-2,4-7H,3,8-11H2,(H,16,21).
What are the key properties of 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one?
3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one has a molecular weight of 299.33 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)-1H-pyridin-2-one is sourced from PubChem (CID 56778465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).