5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole

C24H25ClN2O2 — CID 11463970

IUPAC5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIInChI=1S/C24H25ClN2O2/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3/t18-,20+,22+,24-/m0/s1
InChIKeyMZBDCJWEXVZTQQ-AYEZKCMBSA-N
MW408.93 g/mol
LogP5.74
Rot. Bonds4

About 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 11463970) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID11463970
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIInChI=1S/C24H25ClN2O2/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3/t18-,20+,22+,24-/m0/s1
InChIKeyMZBDCJWEXVZTQQ-AYEZKCMBSA-N
XLogP5.74
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 11463970) is 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1.
What is the InChIKey of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is MZBDCJWEXVZTQQ-AYEZKCMBSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-27-18-9-12-22(27)24(20(13-18)15-3-7-17(25)8-4-15)23-14-21(26-29-23)16-5-10-19(28-2)11-6-16/h3-8,10-11,14,18,20,22,24H,9,12-13H2,1-2H3/t18-,20+,22+,24-/m0/s1.
What are the key properties of 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole?
5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 408.93 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 11463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).