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

C25H24F2N2O2+2 — CID 123405362

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

3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123405362) has the molecular formula C25H24F2N2O2+2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

• Compound Name: 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
• PubChem CID: 123405362
• Molecular Formula: C25H24F2N2O2+2
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.18
• IUPAC Name: 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
• SMILES: CCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C1C[n+]2ccccc2C(=O)O1
• InChI: InChI=1S/C25H24F2N2O2/c1-3-25(4-2)17-13-16(26)14-18(27)22(17)19-9-6-8-12-29(19)23(25)21-15-28-11-7-5-10-20(28)24(30)31-21/h5-14,21,23H,3-4,15H2,1-2H3/q+2
• InChIKey: XLMLGDORJWDXGP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 34.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The IUPAC name of 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123405362) is 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

What is the SMILES notation for 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The canonical SMILES for 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is CCC1(CC)c2cc(F)cc(F)c2-c2cccc[n+]2C1C1C[n+]2ccccc2C(=O)O1.

What is the InChIKey of 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The InChIKey is XLMLGDORJWDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O2/c1-3-25(4-2)17-13-16(26)14-18(27)22(17)19-9-6-8-12-29(19)23(25)21-15-28-11-7-5-10-20(28)24(30)31-21/h5-14,21,23H,3-4,15H2,1-2H3/q+2.

What are the key properties of 3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 422.48 g/mol, XLogP of 4.06, 3 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-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123405362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).