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

C24H24ClFN2O — CID 44560602

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole
SMILESCN1C2CCC1[C@@H](c1cc(Cc3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H24ClFN2O/c1-28-20-10-11-22(28)24(21(14-20)16-4-6-17(25)7-5-16)23-13-19(27-29-23)12-15-2-8-18(26)9-3-15/h2-9,13,20-22,24H,10-12,14H2,1H3/t20?,21-,22?,24+/m1/s1
InChIKeyLXNFWMBEBKFFDO-JGXXCWGCSA-N
MW410.92 g/mol
LogP5.79
Rot. Bonds4

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole (PubChem CID 44560602) has the molecular formula C24H24ClFN2O and a molecular weight of 410.92 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)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-fluorophenyl)methyl]-1,2-oxazole
PubChem CID44560602
Molecular FormulaC24H24ClFN2O
Molecular Weight410.92 g/mol
Exact Mass410.16
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole
SMILESCN1C2CCC1[C@@H](c1cc(Cc3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H24ClFN2O/c1-28-20-10-11-22(28)24(21(14-20)16-4-6-17(25)7-5-16)23-13-19(27-29-23)12-15-2-8-18(26)9-3-15/h2-9,13,20-22,24H,10-12,14H2,1H3/t20?,21-,22?,24+/m1/s1
InChIKeyLXNFWMBEBKFFDO-JGXXCWGCSA-N
XLogP5.79
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-fluorophenyl)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-fluorophenyl)methyl]-1,2-oxazole (CID 44560602) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-1,2-oxazole is CN1C2CCC1[C@@H](c1cc(Cc3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole?
The InChIKey is LXNFWMBEBKFFDO-JGXXCWGCSA-N. The full InChI is InChI=1S/C24H24ClFN2O/c1-28-20-10-11-22(28)24(21(14-20)16-4-6-17(25)7-5-16)23-13-19(27-29-23)12-15-2-8-18(26)9-3-15/h2-9,13,20-22,24H,10-12,14H2,1H3/t20?,21-,22?,24+/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-fluorophenyl)methyl]-1,2-oxazole?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole has a molecular weight of 410.92 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-fluorophenyl)methyl]-1,2-oxazole is sourced from PubChem (CID 44560602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).