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

C24H25ClN2O — CID 11474847

IUPAC3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIInChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1
InChIKeyMUVQRHMVRFZUGP-IKJKNFHUSA-N
MW392.93 g/mol
LogP6.04
Rot. Bonds3

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

3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (PubChem CID 11474847) has the molecular formula C24H25ClN2O and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
PubChem CID11474847
Molecular FormulaC24H25ClN2O
Molecular Weight392.93 g/mol
Exact Mass392.17
IUPAC Name3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIInChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1
InChIKeyMUVQRHMVRFZUGP-IKJKNFHUSA-N
XLogP6.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 56.04
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-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (CID 11474847) is 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The InChIKey is MUVQRHMVRFZUGP-IKJKNFHUSA-N. The full InChI is InChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole has a molecular weight of 392.93 g/mol, XLogP of 6.04, 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-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is sourced from PubChem (CID 11474847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).