6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C24H25F2N3O2+2 — CID 91219238

IUPAC6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C1C[n+]2c(c[nH]c2C)C(=O)O1
InChIInChI=1S/C24H24F2N3O2/c1-4-24(5-2)16-10-15(25)11-17(26)21(16)18-8-6-7-9-28(18)22(24)20-13-29-14(3)27-12-19(29)23(30)31-20/h6-12,20,22H,4-5,13H2,1-3H3/q+1/p+1
InChIKeyUIWMHXOPVWTTIG-UHFFFAOYSA-O
MW425.48 g/mol
LogP3.70
Rot. Bonds3

About 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91219238) has the molecular formula C24H25F2N3O2+2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91219238
Molecular FormulaC24H25F2N3O2+2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C1C[n+]2c(c[nH]c2C)C(=O)O1
InChIInChI=1S/C24H24F2N3O2/c1-4-24(5-2)16-10-15(25)11-17(26)21(16)18-8-6-7-9-28(18)22(24)20-13-29-14(3)27-12-19(29)23(30)31-20/h6-12,20,22H,4-5,13H2,1-3H3/q+1/p+1
InChIKeyUIWMHXOPVWTTIG-UHFFFAOYSA-O
XLogP3.70
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-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

[(2R)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 90095480
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 90096130
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
6-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 90888177
[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
CID 90893262
6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397
6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91085695
6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 91114559
1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91199334
5-[[7,9-Difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91219535
6-[7,9-difluoro-4-methyl-2-prop-1-en-2-yl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91228393
6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91292138

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91219238) is 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is CCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C1C[n+]2c(c[nH]c2C)C(=O)O1.
What is the InChIKey of 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is UIWMHXOPVWTTIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F2N3O2/c1-4-24(5-2)16-10-15(25)11-17(26)21(16)18-8-6-7-9-28(18)22(24)20-13-29-14(3)27-12-19(29)23(30)31-20/h6-12,20,22H,4-5,13H2,1-3H3/q+1/p+1.
What are the key properties of 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 425.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91219238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).