(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

C31H38FN2O3+ — CID 44814846

IUPAC(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
SMILESCc1ccc(O[C@H]2C[N+]3(Cc4cc([C@](O)(c5ccccc5)C5CCCCC5)no4)CCC2CC3)cc1F
InChIInChI=1S/C31H38FN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2,4-5,8-9,12-13,18-19,23,25,29,35H,3,6-7,10-11,14-17,20-21H2,1H3/q+1/t23?,29-,31-,34?/m0/s1
InChIKeyUWVGFAUTAVMANQ-ZIMXTKKXSA-N
MW505.65 g/mol
LogP6.13
Rot. Bonds7

About (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol

(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (PubChem CID 44814846) has the molecular formula C31H38FN2O3+ and a molecular weight of 505.65 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
PubChem CID44814846
Molecular FormulaC31H38FN2O3+
Molecular Weight505.65 g/mol
Exact Mass505.29
IUPAC Name(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
SMILESCc1ccc(O[C@H]2C[N+]3(Cc4cc([C@](O)(c5ccccc5)C5CCCCC5)no4)CCC2CC3)cc1F
InChIInChI=1S/C31H38FN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2,4-5,8-9,12-13,18-19,23,25,29,35H,3,6-7,10-11,14-17,20-21H2,1H3/q+1/t23?,29-,31-,34?/m0/s1
InChIKeyUWVGFAUTAVMANQ-ZIMXTKKXSA-N
XLogP6.13
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol with MolForge

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Launch Full Analysis

Related Compounds

5-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole
CID 15485015
5-[(E)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]-1,2-oxazole
CID 44327263
4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 57392968
6-Fluoro-3-[1-[4-[4-(morpholin-4-ylmethyl)phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole
CID 164611906
1-{[3-(Diphenylmethyl)-5-isoxazolyl]carbonyl}-4-(4-fluorophenoxy)piperidine
CID 42406421
(R)-cyclohexyl-[5-[[3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
CID 25004173
(R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol
CID 25005559
5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-3-(9-methylxanthen-9-yl)-1,2-oxazole
CID 44187581
9-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]fluoren-9-ol
CID 44187587
9-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]fluoren-9-ol
CID 44187770
[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
CID 44623941
(R)-1-[3-((R)-cyclohexyl-hydroxy-phenyl-methyl)-isoxazol-5-ylmethyl]-3-(3-fluoro-phenoxy)-1-azonia-bicyclo[2.2.2]octane
CID 44623953

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol (CID 44814846) is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is Cc1ccc(O[C@H]2C[N+]3(Cc4cc([C@](O)(c5ccccc5)C5CCCCC5)no4)CCC2CC3)cc1F.
What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
The InChIKey is UWVGFAUTAVMANQ-ZIMXTKKXSA-N. The full InChI is InChI=1S/C31H38FN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2,4-5,8-9,12-13,18-19,23,25,29,35H,3,6-7,10-11,14-17,20-21H2,1H3/q+1/t23?,29-,31-,34?/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol has a molecular weight of 505.65 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluoro-4-methylphenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol is sourced from PubChem (CID 44814846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).