6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile

C24H22F2N4O2+2 — CID 91805286

About 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile

6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 91805286) has the molecular formula C24H22F2N4O2+2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile.

Molecular Properties

• Compound Name: 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
• PubChem CID: 91805286
• Molecular Formula: C24H22F2N4O2+2
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.17
• IUPAC Name: 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
• SMILES: CCC1(CC)C(C2OC(=O)c3[nH]cc[n+]32)c2cc(F)c(C#N)c(F)c2-c2cc(C)cc[n+]21
• InChI: InChI=1S/C24H21F2N4O2/c1-4-24(5-2)19(22-29-9-7-28-21(29)23(31)32-22)14-11-16(25)15(12-27)20(26)18(14)17-10-13(3)6-8-30(17)24/h6-11,19,22H,4-5H2,1-3H3/q+1/p+1
• InChIKey: QPRGXIXMOZXCLN-UHFFFAOYSA-O
• XLogP: 3.70
• TPSA: 73.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
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 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?

The IUPAC name of 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (CID 91805286) is 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile.

What is the SMILES notation for 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?

The canonical SMILES for 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile is CCC1(CC)C(C2OC(=O)c3[nH]cc[n+]32)c2cc(F)c(C#N)c(F)c2-c2cc(C)cc[n+]21.

What is the InChIKey of 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?

The InChIKey is QPRGXIXMOZXCLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F2N4O2/c1-4-24(5-2)19(22-29-9-7-28-21(29)23(31)32-22)14-11-16(25)15(12-27)20(26)18(14)17-10-13(3)6-8-30(17)24/h6-11,19,22H,4-5H2,1-3H3/q+1/p+1.

What are the key properties of 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?

6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 436.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 91805286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).