(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole

C20H21FN2O — CID 141153387

IUPAC(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole
SMILESFc1ccc2c(c1)O[C@@H](c1ccccc1)N2C1CN2CCC1CC2
InChIInChI=1S/C20H21FN2O/c21-16-6-7-17-19(12-16)24-20(15-4-2-1-3-5-15)23(17)18-13-22-10-8-14(18)9-11-22/h1-7,12,14,18,20H,8-11,13H2/t18?,20-/m0/s1
InChIKeyCAUUJDNQYIIOIX-IJHRGXPZSA-N
MW324.40 g/mol
LogP3.82
Rot. Bonds2

About (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole

(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole (PubChem CID 141153387) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole
PubChem CID141153387
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole
SMILESFc1ccc2c(c1)O[C@@H](c1ccccc1)N2C1CN2CCC1CC2
InChIInChI=1S/C20H21FN2O/c21-16-6-7-17-19(12-16)24-20(15-4-2-1-3-5-15)23(17)18-13-22-10-8-14(18)9-11-22/h1-7,12,14,18,20H,8-11,13H2/t18?,20-/m0/s1
InChIKeyCAUUJDNQYIIOIX-IJHRGXPZSA-N
XLogP3.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole?
The IUPAC name of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole (CID 141153387) is (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole.
What is the SMILES notation for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole?
The canonical SMILES for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole is Fc1ccc2c(c1)O[C@@H](c1ccccc1)N2C1CN2CCC1CC2.
What is the InChIKey of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole?
The InChIKey is CAUUJDNQYIIOIX-IJHRGXPZSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-16-6-7-17-19(12-16)24-20(15-4-2-1-3-5-15)23(17)18-13-22-10-8-14(18)9-11-22/h1-7,12,14,18,20H,8-11,13H2/t18?,20-/m0/s1.
What are the key properties of (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole?
(2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole has a molecular weight of 324.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2-phenyl-2H-1,3-benzoxazole is sourced from PubChem (CID 141153387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).