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

C25H21F2N3O2+2 — CID 90966543

IUPAC3-(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
SMILESC=C(C)C12C(=c3oc(=O)c4c(C)[nH+]cn34)C1(C)c1cc(F)cc(F)c1-c1cc(C)cc[n+]12
InChIInChI=1S/C25H20F2N3O2/c1-12(2)25-21(22-29-11-28-14(4)20(29)23(31)32-22)24(25,5)16-9-15(26)10-17(27)19(16)18-8-13(3)6-7-30(18)25/h6-11H,1H2,2-5H3/q+1/p+1
InChIKeyYBEHAVCUDLXSBK-UHFFFAOYSA-O
MW433.46 g/mol
LogP2.68
Rot. Bonds1

About 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

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 (PubChem CID 90966543) has the molecular formula C25H21F2N3O2+2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID90966543
Molecular FormulaC25H21F2N3O2+2
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name3-(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
SMILESC=C(C)C12C(=c3oc(=O)c4c(C)[nH+]cn34)C1(C)c1cc(F)cc(F)c1-c1cc(C)cc[n+]12
InChIInChI=1S/C25H20F2N3O2/c1-12(2)25-21(22-29-11-28-14(4)20(29)23(31)32-22)24(25,5)16-9-15(26)10-17(27)19(16)18-8-13(3)6-7-30(18)25/h6-11H,1H2,2-5H3/q+1/p+1
InChIKeyYBEHAVCUDLXSBK-UHFFFAOYSA-O
XLogP2.68
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.68
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 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 with MolForge

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Related Compounds

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
3-[2-Ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90694824
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
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
3-[6-Ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90954619
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
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
3-[6,6-Diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91081415
3-(6-Ethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-ylidene)-6,7-dimethylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91087792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C12C(=c3oc(=O)c4c(C)[nH+]cn34)C1(C)c1cc(F)cc(F)c1-c1cc(C)cc[n+]12.
What is the InChIKey of 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?
The InChIKey is YBEHAVCUDLXSBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20F2N3O2/c1-12(2)25-21(22-29-11-28-14(4)20(29)23(31)32-22)24(25,5)16-9-15(26)10-17(27)19(16)18-8-13(3)6-7-30(18)25/h6-11H,1H2,2-5H3/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 433.46 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90966543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).