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

C22H15F2N3O2+2 — CID 90996650

IUPAC5-[7,7-bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
SMILESC=CC1(C=C)C(=c2oc(=O)c3[nH+]ccn23)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C22H14F2N3O2/c1-3-22(4-2)14-11-13(23)12-15(24)17(14)16-7-5-6-9-26(16)18(22)20-27-10-8-25-19(27)21(28)29-20/h3-12H,1-2H2/q+1/p+1
InChIKeyMKZXAWDFWYBMSB-UHFFFAOYSA-O
MW391.38 g/mol
LogP1.94
Rot. Bonds2

About 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

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 (PubChem CID 90996650) has the molecular formula C22H15F2N3O2+2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[7,7-bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
PubChem CID90996650
Molecular FormulaC22H15F2N3O2+2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name5-[7,7-bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
SMILESC=CC1(C=C)C(=c2oc(=O)c3[nH+]ccn23)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C22H14F2N3O2/c1-3-22(4-2)14-11-13(23)12-15(24)17(14)16-7-5-6-9-26(16)18(22)20-27-10-8-25-19(27)21(28)29-20/h3-12H,1-2H2/q+1/p+1
InChIKeyMKZXAWDFWYBMSB-UHFFFAOYSA-O
XLogP1.94
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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
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-[7,7-bis(ethenyl)-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1(C=C)C(=c2oc(=O)c3[nH+]ccn23)[n+]2ccccc2-c2c(F)cc(F)cc21.
What is the InChIKey of 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?
The InChIKey is MKZXAWDFWYBMSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14F2N3O2/c1-3-22(4-2)14-11-13(23)12-15(24)17(14)16-7-5-6-9-26(16)18(22)20-27-10-8-25-19(27)21(28)29-20/h3-12H,1-2H2/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 391.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90996650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).