4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H22F2N2O4 — CID 112836324

IUPAC4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O4/c23-14-3-4-17(16(24)10-14)30-15-5-7-25(8-6-15)18(27)11-26-21(28)19-12-1-2-13(9-12)20(19)22(26)29/h1-4,10,12-13,15,19-20H,5-9,11H2
InChIKeyLSQSKIXKXBLJCA-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.14
Rot. Bonds4

About 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 112836324) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID112836324
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O4/c23-14-3-4-17(16(24)10-14)30-15-5-7-25(8-6-15)18(27)11-26-21(28)19-12-1-2-13(9-12)20(19)22(26)29/h1-4,10,12-13,15,19-20H,5-9,11H2
InChIKeyLSQSKIXKXBLJCA-UHFFFAOYSA-N
XLogP2.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 112836711
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 112836367
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 112836293
2-amino-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120986431
[4-(aminomethyl)phenyl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296579
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124698879
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 112836732

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 112836324) is 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LSQSKIXKXBLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c23-14-3-4-17(16(24)10-14)30-15-5-7-25(8-6-15)18(27)11-26-21(28)19-12-1-2-13(9-12)20(19)22(26)29/h1-4,10,12-13,15,19-20H,5-9,11H2.
What are the key properties of 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 416.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 112836324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).