(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

C64H64F12N12O4 — CID 159105647

IUPAC(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESFC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.FC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/4C16H16F3N3O/c2*17-16(18,19)11-1-2-13-12(7-11)20-14-22(13)9-15(23-14)8-21-5-3-10(15)4-6-21;2*17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h4*1-2,7,10H,3-6,8-9H2/t4*15-/m1010/s1
InChIKeyKDVQSSPEHRIYCL-AVLHLOBESA-N
MW1293.27 g/mol
LogP11.65
Rot. Bonds

About (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (PubChem CID 159105647) has the molecular formula C64H64F12N12O4 and a molecular weight of 1293.27 g/mol. Its IUPAC name is (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

Molecular Properties

Compound Name(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
PubChem CID159105647
Molecular FormulaC64H64F12N12O4
Molecular Weight1293.27 g/mol
Exact Mass1292.50
IUPAC Name(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESFC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.FC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/4C16H16F3N3O/c2*17-16(18,19)11-1-2-13-12(7-11)20-14-22(13)9-15(23-14)8-21-5-3-10(15)4-6-21;2*17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h4*1-2,7,10H,3-6,8-9H2/t4*15-/m1010/s1
InChIKeyKDVQSSPEHRIYCL-AVLHLOBESA-N
XLogP11.65
TPSA121.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.27
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] with MolForge

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Related Compounds

(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320526
(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320543
(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320442
(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327800
(3S)-5'-(trifluoromethyl)-5-[(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047331
(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157550404
[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
CID 158944745
1-(2-Ethoxyethyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;1-ethyl-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;2-[4-(2-methylphenyl)piperazin-1-yl]-1-pentan-3-ylbenzimidazole;bis(2-[4-(2-methylphenyl)piperazin-1-yl]-1-propylbenzimidazole);2-[4-(2-methylphenyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)benzimidazole
CID 159098682
(3S)-5'-methyl-5-[(3R)-5'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047330
(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157099605
(3R)-5'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-5'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-8'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-8'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157626462
(3R)-6',7'-dimethylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6',7'-dimethylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157848524

Frequently Asked Questions

What is the IUPAC name of (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The IUPAC name of (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (CID 159105647) is (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].
What is the SMILES notation for (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The canonical SMILES for (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is FC(F)(F)c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.FC(F)(F)c1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.FC(F)(F)c1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3.
What is the InChIKey of (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The InChIKey is KDVQSSPEHRIYCL-AVLHLOBESA-N. The full InChI is InChI=1S/4C16H16F3N3O/c2*17-16(18,19)11-1-2-13-12(7-11)20-14-22(13)9-15(23-14)8-21-5-3-10(15)4-6-21;2*17-16(18,19)11-1-2-12-13(7-11)22-9-15(23-14(22)20-12)8-21-5-3-10(15)4-6-21/h4*1-2,7,10H,3-6,8-9H2/t4*15-/m1010/s1.
What are the key properties of (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] has a molecular weight of 1293.27 g/mol, XLogP of 11.65, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is sourced from PubChem (CID 159105647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).