3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one

C26H27FN2O2 — CID 71696465

IUPAC3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27FN2O2/c27-18-7-5-17(6-8-18)22(23-15-28-24-4-2-1-3-21(23)24)11-25(30)29-19-9-16-10-20(29)14-26(31,12-16)13-19/h1-8,15-16,19-20,22,28,31H,9-14H2
InChIKeyIGGQXOXMCSOPFQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.73
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one

3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 71696465) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID71696465
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(F)cc1)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27FN2O2/c27-18-7-5-17(6-8-18)22(23-15-28-24-4-2-1-3-21(23)24)11-25(30)29-19-9-16-10-20(29)14-26(31,12-16)13-19/h1-8,15-16,19-20,22,28,31H,9-14H2
InChIKeyIGGQXOXMCSOPFQ-UHFFFAOYSA-N
XLogP4.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one (CID 71696465) is 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one is O=C(CC(c1ccc(F)cc1)c1c[nH]c2ccccc12)N1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is IGGQXOXMCSOPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-18-7-5-17(6-8-18)22(23-15-28-24-4-2-1-3-21(23)24)11-25(30)29-19-9-16-10-20(29)14-26(31,12-16)13-19/h1-8,15-16,19-20,22,28,31H,9-14H2.
What are the key properties of 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one?
3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 418.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 71696465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).