6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one

C27H31F2N3O3+2 — CID 90766535

IUPAC6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)[n+]2ccc(OC)cc2-c2c(F)cc(F)cc2C1(C)C1C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C27H31F2N3O3/c1-7-27(8-2)26(4,22-15-31-14-16(3)30(5)24(31)25(33)35-22)19-11-17(28)12-20(29)23(19)21-13-18(34-6)9-10-32(21)27/h9-14,22H,7-8,15H2,1-6H3/q+2
InChIKeyFEOJZQIFKFKDOO-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.89
Rot. Bonds4

About 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one

6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 90766535) has the molecular formula C27H31F2N3O3+2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
PubChem CID90766535
Molecular FormulaC27H31F2N3O3+2
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)[n+]2ccc(OC)cc2-c2c(F)cc(F)cc2C1(C)C1C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C27H31F2N3O3/c1-7-27(8-2)26(4,22-15-31-14-16(3)30(5)24(31)25(33)35-22)19-11-17(28)12-20(29)23(19)21-13-18(34-6)9-10-32(21)27/h9-14,22H,7-8,15H2,1-6H3/q+2
InChIKeyFEOJZQIFKFKDOO-UHFFFAOYSA-N
XLogP3.89
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one with MolForge

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Related Compounds

US10100057, Example 196
CID 122506546
[1-(4-Methoxyphenyl)imidazo[1,5-a]pyridin-3-yl]-morpholin-4-ylmethanone
CID 134792964
[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2-methoxyacetate
CID 11531466
[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate
CID 11675139
[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] 2-(dimethylamino)acetate
CID 11697334
Ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
CID 54241853
Ethyl 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 72720581
methyl 2-[4-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 72720582
4-[5-[3-[[2-(Difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyridin-2-yl]morpholine
CID 72721602
2,4-Diethyl-7,9-difluoro-13-methoxy-5',6'-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 90875972
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
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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90892079

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one (CID 90766535) is 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one is CCC1(CC)[n+]2ccc(OC)cc2-c2c(F)cc(F)cc2C1(C)C1C[n+]2cc(C)n(C)c2C(=O)O1.
What is the InChIKey of 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is FEOJZQIFKFKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-7-27(8-2)26(4,22-15-31-14-16(3)30(5)24(31)25(33)35-22)19-11-17(28)12-20(29)23(19)21-13-18(34-6)9-10-32(21)27/h9-14,22H,7-8,15H2,1-6H3/q+2.
What are the key properties of 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 483.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 90766535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).