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

C25H28ClFN2O — CID 44560443

IUPAC4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(F)cc2)N3C)cc1.Cl
InChIInChI=1S/C25H27FN2O.ClH/c1-15-4-6-17(7-5-15)21-14-20-12-13-22(28(20)3)24(21)25-23(16(2)27-29-25)18-8-10-19(26)11-9-18;/h4-11,20-22,24H,12-14H2,1-3H3;1H/t20?,21-,22?,24+;/m1./s1
InChIKeyYVGUKIACEDKFHT-LIAHKDQHSA-N
MW426.96 g/mol
LogP6.25
Rot. Bonds3

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

4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (PubChem CID 44560443) has the molecular formula C25H28ClFN2O and a molecular weight of 426.96 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
PubChem CID44560443
Molecular FormulaC25H28ClFN2O
Molecular Weight426.96 g/mol
Exact Mass426.19
IUPAC Name4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride
SMILESCc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(F)cc2)N3C)cc1.Cl
InChIInChI=1S/C25H27FN2O.ClH/c1-15-4-6-17(7-5-15)21-14-20-12-13-22(28(20)3)24(21)25-23(16(2)27-29-25)18-8-10-19(26)11-9-18;/h4-11,20-22,24H,12-14H2,1-3H3;1H/t20?,21-,22?,24+;/m1./s1
InChIKeyYVGUKIACEDKFHT-LIAHKDQHSA-N
XLogP6.25
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride (CID 44560443) is 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is Cc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(F)cc2)N3C)cc1.Cl.
What is the InChIKey of 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
The InChIKey is YVGUKIACEDKFHT-LIAHKDQHSA-N. The full InChI is InChI=1S/C25H27FN2O.ClH/c1-15-4-6-17(7-5-15)21-14-20-12-13-22(28(20)3)24(21)25-23(16(2)27-29-25)18-8-10-19(26)11-9-18;/h4-11,20-22,24H,12-14H2,1-3H3;1H/t20?,21-,22?,24+;/m1./s1.
What are the key properties of 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride?
4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride has a molecular weight of 426.96 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-methyl-5-[(2S,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 44560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).