1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one

C27H28F5N3O2+2 — CID 91807468

About 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one

1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one (PubChem CID 91807468) has the molecular formula C27H28F5N3O2+2 and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one.

Molecular Properties

• Compound Name: 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one
• PubChem CID: 91807468
• Molecular Formula: C27H28F5N3O2+2
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one
• SMILES: CCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1Cn3cc[n+](C)c3C(=O)O1)C2(CC)CC
• InChI: InChI=1S/C27H28F5N3O2/c1-5-15-8-9-35-18(12-15)20-16(13-17(28)22(23(20)29)27(30,31)32)21(26(35,6-2)7-3)19-14-34-11-10-33(4)24(34)25(36)37-19/h8-13,19,21H,5-7,14H2,1-4H3/q+2
• InChIKey: IBBWCYMUINJEMG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one?

The IUPAC name of 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one (CID 91807468) is 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one.

What is the SMILES notation for 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one?

The canonical SMILES for 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one is CCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1Cn3cc[n+](C)c3C(=O)O1)C2(CC)CC.

What is the InChIKey of 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one?

The InChIKey is IBBWCYMUINJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N3O2/c1-5-15-8-9-35-18(12-15)20-16(13-17(28)22(23(20)29)27(30,31)32)21(26(35,6-2)7-3)19-14-34-11-10-33(4)24(34)25(36)37-19/h8-13,19,21H,5-7,14H2,1-4H3/q+2.

What are the key properties of 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one?

1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one has a molecular weight of 521.53 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[2,6,6-triethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-8-one is sourced from PubChem (CID 91807468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).