(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]

C18H19F2NO — CID 10614385

IUPAC(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
SMILESFc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1
InChIInChI=1S/C18H19F2NO/c19-15-3-1-12(2-4-15)16-10-18(22-21-16)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2/t11?,13-,14+,17?,18?
InChIKeyLCABCLMLGULMDL-BSYPHEGFSA-N
MW303.35 g/mol
LogP4.24
Rot. Bonds1

About (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]

(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] (PubChem CID 10614385) has the molecular formula C18H19F2NO and a molecular weight of 303.35 g/mol. Its IUPAC name is (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane].

Molecular Properties

Compound Name(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
PubChem CID10614385
Molecular FormulaC18H19F2NO
Molecular Weight303.35 g/mol
Exact Mass303.14
IUPAC Name(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
SMILESFc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1
InChIInChI=1S/C18H19F2NO/c19-15-3-1-12(2-4-15)16-10-18(22-21-16)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2/t11?,13-,14+,17?,18?
InChIKeyLCABCLMLGULMDL-BSYPHEGFSA-N
XLogP4.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The IUPAC name of (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] (CID 10614385) is (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane].
What is the SMILES notation for (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The canonical SMILES for (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] is Fc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1.
What is the InChIKey of (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The InChIKey is LCABCLMLGULMDL-BSYPHEGFSA-N. The full InChI is InChI=1S/C18H19F2NO/c19-15-3-1-12(2-4-15)16-10-18(22-21-16)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2/t11?,13-,14+,17?,18?.
What are the key properties of (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
(3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] has a molecular weight of 303.35 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-1'-fluoro-3-(4-fluorophenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] is sourced from PubChem (CID 10614385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).