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

C23H23Cl2FN2O — CID 44560433

IUPAC5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
SMILESCN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22ClFN2O.ClH/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15;/h2-9,13,18-19,21,23H,10-12H2,1H3;1H/t18?,19-,21?,23+;/m1./s1
InChIKeyGLLHCTWOTAUGQC-ZSFQTYJUSA-N
MW433.35 g/mol
LogP6.29
Rot. Bonds3

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

5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride (PubChem CID 44560433) has the molecular formula C23H23Cl2FN2O and a molecular weight of 433.35 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)-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
PubChem CID44560433
Molecular FormulaC23H23Cl2FN2O
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
SMILESCN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22ClFN2O.ClH/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15;/h2-9,13,18-19,21,23H,10-12H2,1H3;1H/t18?,19-,21?,23+;/m1./s1
InChIKeyGLLHCTWOTAUGQC-ZSFQTYJUSA-N
XLogP6.29
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 56.29
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)-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride (CID 44560433) is 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride.
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)-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride is CN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of 5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride?
The InChIKey is GLLHCTWOTAUGQC-ZSFQTYJUSA-N. The full InChI is InChI=1S/C23H22ClFN2O.ClH/c1-27-18-10-11-21(27)23(19(12-18)14-2-6-16(24)7-3-14)22-13-20(26-28-22)15-4-8-17(25)9-5-15;/h2-9,13,18-19,21,23H,10-12H2,1H3;1H/t18?,19-,21?,23+;/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)-1,2-oxazole;hydrochloride?
5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride has a molecular weight of 433.35 g/mol, XLogP of 6.29, 3 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)-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).