2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

C23H25FN2O3 — CID 91019098

IUPAC2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-18-5-3-15(4-6-18)19(27)13-25-9-7-14(8-10-25)12-26-22(28)20-16-1-2-17(11-16)21(20)23(26)29/h1-6,14,16-17,28-29H,7-13H2
InChIKeyDQDRCPPYAIERKR-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 91019098) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID91019098
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-18-5-3-15(4-6-18)19(27)13-25-9-7-14(8-10-25)12-26-22(28)20-16-1-2-17(11-16)21(20)23(26)29/h1-6,14,16-17,28-29H,7-13H2
InChIKeyDQDRCPPYAIERKR-UHFFFAOYSA-N
XLogP3.77
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.77
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[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

[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
[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
[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
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
2-[4-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91154426
2-[4-[(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91355385
2-[4-[(3,5-Dihydroxy-4-azatetracyclo[5.5.0.01,10.02,6]dodeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91510664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-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[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone (CID 91019098) is 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-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[5.2.1.02,6]deca-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[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCC(Cn2c(O)c3c(c2O)C2C=CC3C2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is DQDRCPPYAIERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-18-5-3-15(4-6-18)19(27)13-25-9-7-14(8-10-25)12-26-22(28)20-16-1-2-17(11-16)21(20)23(26)29/h1-6,14,16-17,28-29H,7-13H2.
What are the key properties of 2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 396.46 g/mol, XLogP of 3.77, 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[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91019098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).