[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

C30H30FN2O3+ — CID 25004854

IUPAC[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2cccc(F)c2)C3)o1
InChIInChI=1S/C30H30FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,34H,14-17,20-21H2/q+1/t22?,28-,33?/m0/s1
InChIKeyBHNYCWCMCGFDNT-IMEUCGBYSA-N
MW485.58 g/mol
LogP5.29
Rot. Bonds7

About [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 25004854) has the molecular formula C30H30FN2O3+ and a molecular weight of 485.58 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID25004854
Molecular FormulaC30H30FN2O3+
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2cccc(F)c2)C3)o1
InChIInChI=1S/C30H30FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,34H,14-17,20-21H2/q+1/t22?,28-,33?/m0/s1
InChIKeyBHNYCWCMCGFDNT-IMEUCGBYSA-N
XLogP5.29
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003459
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003463
(R)-cyclohexyl-[5-[[(3R)-3-[(2-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004171
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004179
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004519
(R)-cyclohexyl-[5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004521
(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004525
[5-[[3-[(3-Fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004852
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25005557
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005919
(R)-cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005921
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005923

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 25004854) is [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2cccc(F)c2)C3)o1.
What is the InChIKey of [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is BHNYCWCMCGFDNT-IMEUCGBYSA-N. The full InChI is InChI=1S/C30H30FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,34H,14-17,20-21H2/q+1/t22?,28-,33?/m0/s1.
What are the key properties of [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 485.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 25004854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).