5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

C16H18ClFN4O — CID 51103947

IUPAC5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCCN(Cc3ccccc3F)CC2)c1Cl
InChIInChI=1S/C16H18ClFN4O/c17-15-14(10-19-20-16(15)23)22-7-3-6-21(8-9-22)11-12-4-1-2-5-13(12)18/h1-2,4-5,10H,3,6-9,11H2,(H,20,23)
InChIKeyXDYUUSJIEUORIY-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.27
Rot. Bonds3

About 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (PubChem CID 51103947) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
PubChem CID51103947
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCCN(Cc3ccccc3F)CC2)c1Cl
InChIInChI=1S/C16H18ClFN4O/c17-15-14(10-19-20-16(15)23)22-7-3-6-21(8-9-22)11-12-4-1-2-5-13(12)18/h1-2,4-5,10H,3,6-9,11H2,(H,20,23)
InChIKeyXDYUUSJIEUORIY-UHFFFAOYSA-N
XLogP2.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 43037913
5-chloro-4-[4-[(2-cyclopropyl-3-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472251
5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 138471822
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472119
potassium;carbanide;5-chloro-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one;5-chloro-4-piperidin-1-yl-1H-pyridazin-6-one;5-cyclopropyl-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 164975779
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752
5-chloro-4-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 175651599
5-chloro-4-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 142546828
5-chloro-4-[4-[1-(4-fluorophenyl)cyclopropyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138483856
5-chloro-4-[4-(1-phenylpropyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 138484098
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (CID 51103947) is 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCCN(Cc3ccccc3F)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The InChIKey is XDYUUSJIEUORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-15-14(10-19-20-16(15)23)22-7-3-6-21(8-9-22)11-12-4-1-2-5-13(12)18/h1-2,4-5,10H,3,6-9,11H2,(H,20,23).
What are the key properties of 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one has a molecular weight of 336.80 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 51103947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).