3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

C24H20F2N2O2+2 — CID 91586123

IUPAC3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESCCC1(CC)C(=C2OC(=O)c3cccc[n+]32)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C24H20F2N2O2/c1-3-24(4-2)16-13-15(25)14-17(26)20(16)18-9-5-7-11-27(18)21(24)22-28-12-8-6-10-19(28)23(29)30-22/h5-14H,3-4H2,1-2H3/q+2
InChIKeyDDYZUKNSFKVMLK-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.23
Rot. Bonds2

About 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (PubChem CID 91586123) has the molecular formula C24H20F2N2O2+2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.

Molecular Properties

Compound Name3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
PubChem CID91586123
Molecular FormulaC24H20F2N2O2+2
Molecular Weight406.43 g/mol
Exact Mass406.15
IUPAC Name3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESCCC1(CC)C(=C2OC(=O)c3cccc[n+]32)[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C24H20F2N2O2/c1-3-24(4-2)16-13-15(25)14-17(26)20(16)18-9-5-7-11-27(18)21(24)22-28-12-8-6-10-19(28)23(29)30-22/h5-14H,3-4H2,1-2H3/q+2
InChIKeyDDYZUKNSFKVMLK-UHFFFAOYSA-N
XLogP4.23
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901618
Ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11231176
Ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 15438201
Ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 101241562
(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
CID 58113578
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid
CID 58219425
8',10'-Difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
CID 59831184
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
CID 59859372
8-(4-Fluorophenyl)-3,4-dihydro-7-(4-pyridinyl)-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 59988369
Methyl 3-(4-fluorophenyl)-1-methyl-4,5-dipyridin-4-ylpyrrole-2-carboxylate
CID 59988488
Methyl 1-ethyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988490
Methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate
CID 68705504

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The IUPAC name of 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (CID 91586123) is 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.
What is the SMILES notation for 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The canonical SMILES for 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is CCC1(CC)C(=C2OC(=O)c3cccc[n+]32)[n+]2ccccc2-c2c(F)cc(F)cc21.
What is the InChIKey of 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The InChIKey is DDYZUKNSFKVMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2/c1-3-24(4-2)16-13-15(25)14-17(26)20(16)18-9-5-7-11-27(18)21(24)22-28-12-8-6-10-19(28)23(29)30-22/h5-14H,3-4H2,1-2H3/q+2.
What are the key properties of 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one has a molecular weight of 406.43 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is sourced from PubChem (CID 91586123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).