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

C23H23Cl3N2O — CID 44560437

IUPAC3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22Cl2N2O.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
InChIKeyDQRDMGPCIADVBP-ZSFQTYJUSA-N
MW449.81 g/mol
LogP6.80
Rot. Bonds3

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

3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (PubChem CID 44560437) has the molecular formula C23H23Cl3N2O and a molecular weight of 449.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
PubChem CID44560437
Molecular FormulaC23H23Cl3N2O
Molecular Weight449.81 g/mol
Exact Mass448.09
IUPAC Name3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22Cl2N2O.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
InChIKeyDQRDMGPCIADVBP-ZSFQTYJUSA-N
XLogP6.80
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (CID 44560437) is 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The InChIKey is DQRDMGPCIADVBP-ZSFQTYJUSA-N. The full InChI is InChI=1S/C23H22Cl2N2O.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 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride has a molecular weight of 449.81 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).