2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

C20H24FN3O3 — CID 96573280

IUPAC2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C20H24FN3O3/c1-14-10-19(25)24(22-15(14)2)12-20(26)23-9-3-4-16(11-23)13-27-18-7-5-17(21)6-8-18/h5-8,10,16H,3-4,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyNXDYGTORFWLAMO-INIZCTEOSA-N
MW373.43 g/mol
LogP2.32
Rot. Bonds5

About 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (PubChem CID 96573280) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
PubChem CID96573280
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C20H24FN3O3/c1-14-10-19(25)24(22-15(14)2)12-20(26)23-9-3-4-16(11-23)13-27-18-7-5-17(21)6-8-18/h5-8,10,16H,3-4,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyNXDYGTORFWLAMO-INIZCTEOSA-N
XLogP2.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one with MolForge

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Related Compounds

2-(5-aminotetrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 91842144
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 70719519
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 96579568
1-[2-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 97110125
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581
1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 45220082
(1-ethylpyrazol-3-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70744049
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692
3-[3-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 70770751
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The IUPAC name of 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (CID 96573280) is 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The canonical SMILES for 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is Cc1cc(=O)n(CC(=O)N2CCC[C@H](COc3ccc(F)cc3)C2)nc1C.
What is the InChIKey of 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The InChIKey is NXDYGTORFWLAMO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-14-10-19(25)24(22-15(14)2)12-20(26)23-9-3-4-16(11-23)13-27-18-7-5-17(21)6-8-18/h5-8,10,16H,3-4,9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one has a molecular weight of 373.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is sourced from PubChem (CID 96573280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).