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

C18H22ClIN2O — CID 69273959

IUPAC5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(C2[C@@H](c3ccc(I)cc3)C[C@@H]3CC[C@H]2N3C)on1.Cl
InChIInChI=1S/C18H21IN2O.ClH/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2;/h3-6,9,14-16,18H,7-8,10H2,1-2H3;1H/t14-,15+,16+,18?;/m0./s1
InChIKeyYTLCLZKIJJZTFW-SMIXDDAYSA-N
MW444.74 g/mol
LogP4.74
Rot. Bonds2

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

5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride (PubChem CID 69273959) has the molecular formula C18H22ClIN2O and a molecular weight of 444.74 g/mol. Its IUPAC name is 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride
PubChem CID69273959
Molecular FormulaC18H22ClIN2O
Molecular Weight444.74 g/mol
Exact Mass444.05
IUPAC Name5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride
SMILESCc1cc(C2[C@@H](c3ccc(I)cc3)C[C@@H]3CC[C@H]2N3C)on1.Cl
InChIInChI=1S/C18H21IN2O.ClH/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2;/h3-6,9,14-16,18H,7-8,10H2,1-2H3;1H/t14-,15+,16+,18?;/m0./s1
InChIKeyYTLCLZKIJJZTFW-SMIXDDAYSA-N
XLogP4.74
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.74
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride (CID 69273959) is 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride is Cc1cc(C2[C@@H](c3ccc(I)cc3)C[C@@H]3CC[C@H]2N3C)on1.Cl.
What is the InChIKey of 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride?
The InChIKey is YTLCLZKIJJZTFW-SMIXDDAYSA-N. The full InChI is InChI=1S/C18H21IN2O.ClH/c1-11-9-17(22-20-11)18-15(12-3-5-13(19)6-4-12)10-14-7-8-16(18)21(14)2;/h3-6,9,14-16,18H,7-8,10H2,1-2H3;1H/t14-,15+,16+,18?;/m0./s1.
What are the key properties of 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride?
5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride has a molecular weight of 444.74 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 69273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).