2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

C16H24FN5O — CID 167843419

IUPAC2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CC1CCNCC1F)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C16H24FN5O/c17-14-12-18-6-4-13(14)11-16(23)22-8-2-7-21(9-10-22)15-3-1-5-19-20-15/h1,3,5,13-14,18H,2,4,6-12H2
InChIKeyFQIAXQSINZQDOX-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.85
Rot. Bonds3

About 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 167843419) has the molecular formula C16H24FN5O and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
PubChem CID167843419
Molecular FormulaC16H24FN5O
Molecular Weight321.40 g/mol
Exact Mass321.20
IUPAC Name2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CC1CCNCC1F)N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C16H24FN5O/c17-14-12-18-6-4-13(14)11-16(23)22-8-2-7-21(9-10-22)15-3-1-5-19-20-15/h1,3,5,13-14,18H,2,4,6-12H2
InChIKeyFQIAXQSINZQDOX-UHFFFAOYSA-N
XLogP0.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

1-(4-pyridazin-3-ylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119873688
1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-4-pyridin-2-ylbutan-1-one
CID 56780008
2-(3,4-difluorophenyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 136513871
1-cyclohexyl-3-[2-oxo-2-(4-pyridazin-3-ylpiperazin-1-yl)ethyl]urea
CID 154736160
2-(2-ethylbenzimidazol-1-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 136524686
3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 56778438
1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894393
3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060327
1-(4-pyridazin-3-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 154739983
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
1-(4-pyridazin-3-yl-1,4-diazepane-1-carbonyl)cyclopent-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138033187
(4-fluorophenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060430

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (CID 167843419) is 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is O=C(CC1CCNCC1F)N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is FQIAXQSINZQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN5O/c17-14-12-18-6-4-13(14)11-16(23)22-8-2-7-21(9-10-22)15-3-1-5-19-20-15/h1,3,5,13-14,18H,2,4,6-12H2.
What are the key properties of 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 321.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropiperidin-4-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 167843419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).