3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C18H21FN4O3 — CID 110809736

IUPAC3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)=NN1
InChIInChI=1S/C18H21FN4O3/c19-14-4-1-3-13(11-14)12-17(25)22-7-2-8-23(10-9-22)18(26)15-5-6-16(24)21-20-15/h1,3-4,11H,2,5-10,12H2,(H,21,24)
InChIKeyJCVXQZBDISPTGZ-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.70
Rot. Bonds3

About 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110809736) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110809736
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)=NN1
InChIInChI=1S/C18H21FN4O3/c19-14-4-1-3-13(11-14)12-17(25)22-7-2-8-23(10-9-22)18(26)15-5-6-16(24)21-20-15/h1,3-4,11H,2,5-10,12H2,(H,21,24)
InChIKeyJCVXQZBDISPTGZ-UHFFFAOYSA-N
XLogP0.70
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 110809736) is 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)=NN1.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JCVXQZBDISPTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-14-4-1-3-13(11-14)12-17(25)22-7-2-8-23(10-9-22)18(26)15-5-6-16(24)21-20-15/h1,3-4,11H,2,5-10,12H2,(H,21,24).
What are the key properties of 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 360.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110809736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).