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

C19H23FN2O — CID 56896869

IUPAC4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)co1
InChIInChI=1S/C19H23FN2O/c1-12-7-14(3-6-19(12)20)15-8-17-4-5-18(9-15)22(17)10-16-11-23-13(2)21-16/h3,6-7,11,15,17-18H,4-5,8-10H2,1-2H3/t15?,17-,18+
InChIKeyNNBBKEBUFJMXIS-ZNXRZULTSA-N
MW314.40 g/mol
LogP4.34
Rot. Bonds3

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

4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole (PubChem CID 56896869) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole
PubChem CID56896869
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)co1
InChIInChI=1S/C19H23FN2O/c1-12-7-14(3-6-19(12)20)15-8-17-4-5-18(9-15)22(17)10-16-11-23-13(2)21-16/h3,6-7,11,15,17-18H,4-5,8-10H2,1-2H3/t15?,17-,18+
InChIKeyNNBBKEBUFJMXIS-ZNXRZULTSA-N
XLogP4.34
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole (CID 56896869) is 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole is Cc1nc(CN2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)co1.
What is the InChIKey of 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole?
The InChIKey is NNBBKEBUFJMXIS-ZNXRZULTSA-N. The full InChI is InChI=1S/C19H23FN2O/c1-12-7-14(3-6-19(12)20)15-8-17-4-5-18(9-15)22(17)10-16-11-23-13(2)21-16/h3,6-7,11,15,17-18H,4-5,8-10H2,1-2H3/t15?,17-,18+.
What are the key properties of 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole?
4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole has a molecular weight of 314.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 56896869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).