2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

C24H27FN2O3 — CID 90999987

IUPAC2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c25-19-7-5-16(6-8-19)20(28)14-26-11-9-15(10-12-26)13-27-23(29)21-17-1-2-18(4-3-17)22(21)24(27)30/h1-2,5-8,15,17-18,29-30H,3-4,9-14H2
InChIKeyQALIPTZRHACJPA-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.16
Rot. Bonds5

About 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 90999987) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID90999987
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O3/c25-19-7-5-16(6-8-19)20(28)14-26-11-9-15(10-12-26)13-27-23(29)21-17-1-2-18(4-3-17)22(21)24(27)30/h1-2,5-8,15,17-18,29-30H,3-4,9-14H2
InChIKeyQALIPTZRHACJPA-UHFFFAOYSA-N
XLogP4.16
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[(4-Fluorophenyl)methyl]-4,9-dihydroxy-benzo[f]isoindole-1,3-dione
CID 135405807
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53780902
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53872477
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
2-[4-[(2,5-Dihydroxypyrrol-1-yl)-(4-fluorophenyl)methyl]piperidin-1-yl]-1-naphthalen-2-ylethanone
CID 53950465
[1-[4-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54074242
[1-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54155126
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-N-(trifluoromethyl)benzamide
CID 90916172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (CID 90999987) is 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3CC2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is QALIPTZRHACJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-19-7-5-16(6-8-19)20(28)14-26-11-9-15(10-12-26)13-27-23(29)21-17-1-2-18(4-3-17)22(21)24(27)30/h1-2,5-8,15,17-18,29-30H,3-4,9-14H2.
What are the key properties of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 410.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 90999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).