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

C28H26F2N4O2+2 — CID 91040477

IUPAC6-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
SMILESC=CCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(=c1oc(=O)c3n1cc[n+]3C)C2(C)CC
InChIInChI=1S/C28H26F2N4O2/c1-5-7-8-9-17-10-11-34-21(14-17)22-18(15-20(29)19(16-31)24(22)30)23(28(34,3)6-2)26-33-13-12-32(4)25(33)27(35)36-26/h5,10-15H,1,6-9H2,2-4H3/q+2
InChIKeyAVWSQEBUYHPPHF-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 91040477) has the molecular formula C28H26F2N4O2+2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID91040477
Molecular FormulaC28H26F2N4O2+2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name6-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
SMILESC=CCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(=c1oc(=O)c3n1cc[n+]3C)C2(C)CC
InChIInChI=1S/C28H26F2N4O2/c1-5-7-8-9-17-10-11-34-21(14-17)22-18(15-20(29)19(16-31)24(22)30)23(28(34,3)6-2)26-33-13-12-32(4)25(33)27(35)36-26/h5,10-15H,1,6-9H2,2-4H3/q+2
InChIKeyAVWSQEBUYHPPHF-UHFFFAOYSA-N
XLogP3.39
TPSA66.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(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
7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90885773
14-Ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile
CID 90951750
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
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
6,6-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C(=c1oc(=O)c3n1cc[n+]3C)C2(C)CC.
What is the InChIKey of 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?
The InChIKey is AVWSQEBUYHPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-5-7-8-9-17-10-11-34-21(14-17)22-18(15-20(29)19(16-31)24(22)30)23(28(34,3)6-2)26-33-13-12-32(4)25(33)27(35)36-26/h5,10-15H,1,6-9H2,2-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 488.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).