5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one

C23H19F2N3O2+2 — CID 90712701

IUPAC5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one
SMILESCCC12C(=c3oc(=O)c4[nH+]ccn34)C1(C)[n+]1ccc(C)cc1-c1c(F)cc(F)cc12
InChIInChI=1S/C23H18F2N3O2/c1-4-23-14-10-13(24)11-15(25)17(14)16-9-12(2)5-7-28(16)22(23,3)18(23)20-27-8-6-26-19(27)21(29)30-20/h5-11H,4H2,1-3H3/q+1/p+1
InChIKeyLBIZXAARDLNACX-UHFFFAOYSA-O
MW407.42 g/mol
LogP2.21
Rot. Bonds1

About 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one

5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one (PubChem CID 90712701) has the molecular formula C23H19F2N3O2+2 and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one.

Molecular Properties

Compound Name5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one
PubChem CID90712701
Molecular FormulaC23H19F2N3O2+2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one
SMILESCCC12C(=c3oc(=O)c4[nH+]ccn34)C1(C)[n+]1ccc(C)cc1-c1c(F)cc(F)cc12
InChIInChI=1S/C23H18F2N3O2/c1-4-23-14-10-13(24)11-15(25)17(14)16-9-12(2)5-7-28(16)22(23,3)18(23)20-27-8-6-26-19(27)21(29)30-20/h5-11H,4H2,1-3H3/q+1/p+1
InChIKeyLBIZXAARDLNACX-UHFFFAOYSA-O
XLogP2.21
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one with MolForge

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Related Compounds

3-[7-Ethyl-9,11-difluoro-2-methyl-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90703545
5-[6,6-Diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90745095
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90758733
5-[9,11-Difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90765014
[2,4-diethyl-7,9-difluoro-13-hexyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]methyl 3-methyl-1H-imidazol-3-ium-2-carboxylate
CID 90951414
3-(7,9-Difluoro-4,13-dimethyl-2-prop-1-en-2-yl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90966543
5-[7,7-Bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90996650
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91016330
6-Ethyl-9,11-difluoro-6-methyl-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)-2-pent-4-enylbenzo[a]quinolizin-5-ium-10-carbonitrile
CID 91040477
6,6-Diethyl-9,11-difluoro-2-heptyl-7-(7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
CID 91073244
5-[6-Ethyl-9,11-difluoro-2-hexyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 91133461
3-[6,6-Diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91173380

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one?
The IUPAC name of 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one (CID 90712701) is 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one.
What is the SMILES notation for 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one?
The canonical SMILES for 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one is CCC12C(=c3oc(=O)c4[nH+]ccn34)C1(C)[n+]1ccc(C)cc1-c1c(F)cc(F)cc12.
What is the InChIKey of 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one?
The InChIKey is LBIZXAARDLNACX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18F2N3O2/c1-4-23-14-10-13(24)11-15(25)17(14)16-9-12(2)5-7-28(16)22(23,3)18(23)20-27-8-6-26-19(27)21(29)30-20/h5-11H,4H2,1-3H3/q+1/p+1.
What are the key properties of 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one?
5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one has a molecular weight of 407.42 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-7,9-difluoro-2,13-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)imidazo[1,2-c][1,3]oxazol-1-ium-7-one is sourced from PubChem (CID 90712701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).