(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

C25H29FN3O+ — CID 164665499

IUPAC(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCC(C)(C)[C@@H]1COCc2nn(-c3cc4ccc3CCc3ccc(c(F)c3)CC4)c[n+]21
InChIInChI=1S/C25H29FN3O/c1-25(2,3)23-14-30-15-24-27-29(16-28(23)24)22-13-18-5-9-19-8-4-17(12-21(19)26)6-10-20(22)11-7-18/h4,7-8,11-13,16,23H,5-6,9-10,14-15H2,1-3H3/q+1/t23-/m0/s1
InChIKeyJOXKNFMUNHXOBF-QHCPKHFHSA-N
MW406.53 g/mol
LogP4.30
Rot. Bonds1

About (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 164665499) has the molecular formula C25H29FN3O+ and a molecular weight of 406.53 g/mol. Its IUPAC name is (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID164665499
Molecular FormulaC25H29FN3O+
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCC(C)(C)[C@@H]1COCc2nn(-c3cc4ccc3CCc3ccc(c(F)c3)CC4)c[n+]21
InChIInChI=1S/C25H29FN3O/c1-25(2,3)23-14-30-15-24-27-29(16-28(23)24)22-13-18-5-9-19-8-4-17(12-21(19)26)6-10-20(22)11-7-18/h4,7-8,11-13,16,23H,5-6,9-10,14-15H2,1-3H3/q+1/t23-/m0/s1
InChIKeyJOXKNFMUNHXOBF-QHCPKHFHSA-N
XLogP4.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 164665499) is (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is CC(C)(C)[C@@H]1COCc2nn(-c3cc4ccc3CCc3ccc(c(F)c3)CC4)c[n+]21.
What is the InChIKey of (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is JOXKNFMUNHXOBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN3O/c1-25(2,3)23-14-30-15-24-27-29(16-28(23)24)22-13-18-5-9-19-8-4-17(12-21(19)26)6-10-20(22)11-7-18/h4,7-8,11-13,16,23H,5-6,9-10,14-15H2,1-3H3/q+1/t23-/m0/s1.
What are the key properties of (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 406.53 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 164665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).