4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole

C22H27FN2O2 — CID 25369217

IUPAC4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CC4C[C@@H]5CC3C[C@H](C4)C5)c(C)o2)ccc1F
InChIInChI=1S/C22H27FN2O2/c1-13-20(24-22(27-13)17-3-4-19(23)21(10-17)26-2)12-25-11-16-6-14-5-15(7-16)9-18(25)8-14/h3-4,10,14-16,18H,5-9,11-12H2,1-2H3/t14-,15+,16?,18?
InChIKeySWHSKXXLNUEBML-SFYZZRBRSA-N
MW370.47 g/mol
LogP4.81
Rot. Bonds4

About 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 25369217) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID25369217
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CC4C[C@@H]5CC3C[C@H](C4)C5)c(C)o2)ccc1F
InChIInChI=1S/C22H27FN2O2/c1-13-20(24-22(27-13)17-3-4-19(23)21(10-17)26-2)12-25-11-16-6-14-5-15(7-16)9-18(25)8-14/h3-4,10,14-16,18H,5-9,11-12H2,1-2H3/t14-,15+,16?,18?
InChIKeySWHSKXXLNUEBML-SFYZZRBRSA-N
XLogP4.81
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole with MolForge

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Related Compounds

4-[(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 56855054
2-(3,4-dimethoxyphenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 56753626
4-[[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazole
CID 28685330
[1-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 45182292
2-(3,4-dimethoxyphenyl)-5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazole
CID 25460209
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-quinoxalin-6-ylmethanamine
CID 42567777
[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 45156819
2-(3,4-dimethoxyphenyl)-5-methyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]-1,3-oxazole
CID 26319745
methyl 2-(4-fluoro-3-methoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371293
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methyl-1-(3-pyrazol-1-ylphenyl)methanamine
CID 42189865
N-[[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-isoquinolin-5-yl-N-methylmethanamine
CID 26405916
5-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590749

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole (CID 25369217) is 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole is COc1cc(-c2nc(CN3CC4C[C@@H]5CC3C[C@H](C4)C5)c(C)o2)ccc1F.
What is the InChIKey of 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is SWHSKXXLNUEBML-SFYZZRBRSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-13-20(24-22(27-13)17-3-4-19(23)21(10-17)26-2)12-25-11-16-6-14-5-15(7-16)9-18(25)8-14/h3-4,10,14-16,18H,5-9,11-12H2,1-2H3/t14-,15+,16?,18?.
What are the key properties of 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 370.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]-2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 25369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).