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

C25H27ClN2O2 — CID 44560657

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole
SMILESCOc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-28-20-9-12-23(28)25(22(15-20)17-5-7-18(26)8-6-17)24-14-19(27-30-24)13-16-3-10-21(29-2)11-4-16/h3-8,10-11,14,20,22-23,25H,9,12-13,15H2,1-2H3/t20?,22-,23?,25+/m1/s1
InChIKeyXSHISTSQXDXEMK-ZTKRIWFQSA-N
MW422.96 g/mol
LogP5.66
Rot. Bonds5

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole (PubChem CID 44560657) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole
PubChem CID44560657
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole
SMILESCOc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-28-20-9-12-23(28)25(22(15-20)17-5-7-18(26)8-6-17)24-14-19(27-30-24)13-16-3-10-21(29-2)11-4-16/h3-8,10-11,14,20,22-23,25H,9,12-13,15H2,1-2H3/t20?,22-,23?,25+/m1/s1
InChIKeyXSHISTSQXDXEMK-ZTKRIWFQSA-N
XLogP5.66
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole?
The IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole (CID 44560657) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole?
The canonical SMILES for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole is COc1ccc(Cc2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole?
The InChIKey is XSHISTSQXDXEMK-ZTKRIWFQSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-28-20-9-12-23(28)25(22(15-20)17-5-7-18(26)8-6-17)24-14-19(27-30-24)13-16-3-10-21(29-2)11-4-16/h3-8,10-11,14,20,22-23,25H,9,12-13,15H2,1-2H3/t20?,22-,23?,25+/m1/s1.
What are the key properties of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole has a molecular weight of 422.96 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole is sourced from PubChem (CID 44560657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).