[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C30H32FNO2S — CID 46083558

IUPAC[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2S/c1-20(2)28-5-3-4-6-29(28)34-26-17-24-13-14-25(18-26)32(24)30(33)22-9-7-21(8-10-22)19-35-27-15-11-23(31)12-16-27/h3-12,15-16,20,24-26H,13-14,17-19H2,1-2H3
InChIKeyJKQFSUJIKUPNEW-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.46
Rot. Bonds7

About [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083558) has the molecular formula C30H32FNO2S and a molecular weight of 489.66 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46083558
Molecular FormulaC30H32FNO2S
Molecular Weight489.66 g/mol
Exact Mass489.21
IUPAC Name[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2S/c1-20(2)28-5-3-4-6-29(28)34-26-17-24-13-14-25(18-26)32(24)30(33)22-9-7-21(8-10-22)19-35-27-15-11-23(31)12-16-27/h3-12,15-16,20,24-26H,13-14,17-19H2,1-2H3
InChIKeyJKQFSUJIKUPNEW-UHFFFAOYSA-N
XLogP7.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083558) is [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JKQFSUJIKUPNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO2S/c1-20(2)28-5-3-4-6-29(28)34-26-17-24-13-14-25(18-26)32(24)30(33)22-9-7-21(8-10-22)19-35-27-15-11-23(31)12-16-27/h3-12,15-16,20,24-26H,13-14,17-19H2,1-2H3.
What are the key properties of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).