4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

C23H21FN4O — CID 95618274

IUPAC4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C23H21FN4O/c24-19-3-1-2-18(12-19)21-26-27-22(29-21)20-13-23(20)8-10-28(11-9-23)15-17-6-4-16(14-25)5-7-17/h1-7,12,20H,8-11,13,15H2/t20-/m0/s1
InChIKeyFWRQKXUXKMOFHJ-FQEVSTJZSA-N
MW388.45 g/mol
LogP4.52
Rot. Bonds4

About 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (PubChem CID 95618274) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
PubChem CID95618274
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C23H21FN4O/c24-19-3-1-2-18(12-19)21-26-27-22(29-21)20-13-23(20)8-10-28(11-9-23)15-17-6-4-16(14-25)5-7-17/h1-7,12,20H,8-11,13,15H2/t20-/m0/s1
InChIKeyFWRQKXUXKMOFHJ-FQEVSTJZSA-N
XLogP4.52
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (CID 95618274) is 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)cc1.
What is the InChIKey of 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The InChIKey is FWRQKXUXKMOFHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-19-3-1-2-18(12-19)21-26-27-22(29-21)20-13-23(20)8-10-28(11-9-23)15-17-6-4-16(14-25)5-7-17/h1-7,12,20H,8-11,13,15H2/t20-/m0/s1.
What are the key properties of 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is sourced from PubChem (CID 95618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).