[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone

C18H16F3N4O3+ — CID 175684268

IUPAC[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone
SMILESO=C(c1c[nH]c2c(-c3cnco3)cc(C(F)(F)F)c[n+]12)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)10-3-13(15-5-22-9-28-15)16-23-4-14(24(16)6-10)17(26)25-11-1-2-12(25)8-27-7-11/h3-6,9,11-12H,1-2,7-8H2/p+1/t11-,12+
InChIKeyOANZLTUUAVMTHM-TXEJJXNPSA-O
MW393.35 g/mol
LogP2.43
Rot. Bonds2

About [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone

[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone (PubChem CID 175684268) has the molecular formula C18H16F3N4O3+ and a molecular weight of 393.35 g/mol. Its IUPAC name is [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone
PubChem CID175684268
Molecular FormulaC18H16F3N4O3+
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone
SMILESO=C(c1c[nH]c2c(-c3cnco3)cc(C(F)(F)F)c[n+]12)N1[C@@H]2CC[C@H]1COC2
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)10-3-13(15-5-22-9-28-15)16-23-4-14(24(16)6-10)17(26)25-11-1-2-12(25)8-27-7-11/h3-6,9,11-12H,1-2,7-8H2/p+1/t11-,12+
InChIKeyOANZLTUUAVMTHM-TXEJJXNPSA-O
XLogP2.43
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone?
The IUPAC name of [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone (CID 175684268) is [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone?
The canonical SMILES for [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone is O=C(c1c[nH]c2c(-c3cnco3)cc(C(F)(F)F)c[n+]12)N1[C@@H]2CC[C@H]1COC2.
What is the InChIKey of [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone?
The InChIKey is OANZLTUUAVMTHM-TXEJJXNPSA-O. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)10-3-13(15-5-22-9-28-15)16-23-4-14(24(16)6-10)17(26)25-11-1-2-12(25)8-27-7-11/h3-6,9,11-12H,1-2,7-8H2/p+1/t11-,12+.
What are the key properties of [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone?
[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone has a molecular weight of 393.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-imidazo[1,2-a]pyridin-4-ium-3-yl]methanone is sourced from PubChem (CID 175684268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).