2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one

C26H24F5N3O3+2 — CID 90875972

IUPAC2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
SMILESCCC12c3cc(F)c(C(F)(F)F)c(F)c3-c3cc(OC)cc[n+]3C1(CC)C21OC(=O)c2c[n+](C)c(C)n21
InChIInChI=1S/C26H24F5N3O3/c1-6-23-15-11-16(27)20(25(29,30)31)21(28)19(15)17-10-14(36-5)8-9-33(17)24(23,7-2)26(23)34-13(3)32(4)12-18(34)22(35)37-26/h8-12H,6-7H2,1-5H3/q+2
InChIKeyUGHRQEDDLANLBE-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.18
Rot. Bonds3

About 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one

2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one (PubChem CID 90875972) has the molecular formula C26H24F5N3O3+2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one.

Molecular Properties

Compound Name2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
PubChem CID90875972
Molecular FormulaC26H24F5N3O3+2
Molecular Weight521.49 g/mol
Exact Mass521.17
IUPAC Name2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
SMILESCCC12c3cc(F)c(C(F)(F)F)c(F)c3-c3cc(OC)cc[n+]3C1(CC)C21OC(=O)c2c[n+](C)c(C)n21
InChIInChI=1S/C26H24F5N3O3/c1-6-23-15-11-16(27)20(25(29,30)31)21(28)19(15)17-10-14(36-5)8-9-33(17)24(23,7-2)26(23)34-13(3)32(4)12-18(34)22(35)37-26/h8-12H,6-7H2,1-5H3/q+2
InChIKeyUGHRQEDDLANLBE-UHFFFAOYSA-N
XLogP4.18
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one with MolForge

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Related Compounds

2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 89432129
3-[2,4-Diethyl-7,9-difluoro-13-methoxy-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90690020
6-(6,6-Diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 90766535
3-(7-Ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90960140
3-(6-Ethyl-9,11-difluoro-2-methoxy-6-methylbenzo[a]quinolizin-5-ium-7-ylidene)-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90961944
2,4-Diethyl-7,9-difluoro-6',13-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90984730
[7,7-Diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate
CID 91148083
6-(6,6-Diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91151717
5-[6-ethyl-9,11-difluoro-2-methoxy-6-methyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-1,2-dimethyl-5H-imidazo[1,2-c][1,3]oxazol-4-ium-7-one
CID 91153699
5-[[7,9-Difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91219535
3-[7-Ethyl-9,11-difluoro-2-methoxy-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5,6-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91225913
3-(9,11-Difluoro-2-methoxy-6-methyl-6-propylbenzo[a]quinolizin-5-ium-7-ylidene)-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91230886

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one?
The IUPAC name of 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one (CID 90875972) is 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one.
What is the SMILES notation for 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one?
The canonical SMILES for 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one is CCC12c3cc(F)c(C(F)(F)F)c(F)c3-c3cc(OC)cc[n+]3C1(CC)C21OC(=O)c2c[n+](C)c(C)n21.
What is the InChIKey of 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one?
The InChIKey is UGHRQEDDLANLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O3/c1-6-23-15-11-16(27)20(25(29,30)31)21(28)19(15)17-10-14(36-5)8-9-33(17)24(23,7-2)26(23)34-13(3)32(4)12-18(34)22(35)37-26/h8-12H,6-7H2,1-5H3/q+2.
What are the key properties of 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one?
2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one has a molecular weight of 521.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one is sourced from PubChem (CID 90875972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).