4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C33H42FN3O2+2 — CID 90912905

About 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 90912905) has the molecular formula C33H42FN3O2+2 and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

• Compound Name: 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
• PubChem CID: 90912905
• Molecular Formula: C33H42FN3O2+2
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.33
• IUPAC Name: 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
• SMILES: CCC(CC)Cc1nc(C)c[n+]2c1-c1ccc(F)cc1C(CC)(CC)C2(CC)C1COC(=O)c2cccc[n+]21
• InChI: InChI=1S/C33H42FN3O2/c1-7-23(8-2)18-27-30-25-16-15-24(34)19-26(25)32(9-3,10-4)33(11-5,37(30)20-22(6)35-27)29-21-39-31(38)28-14-12-13-17-36(28)29/h12-17,19-20,23,29H,7-11,18,21H2,1-6H3/q+2
• InChIKey: KYCZOHVNXCJLQX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 46.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	6.34
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 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The IUPAC name of 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 90912905) is 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

What is the SMILES notation for 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The canonical SMILES for 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is CCC(CC)Cc1nc(C)c[n+]2c1-c1ccc(F)cc1C(CC)(CC)C2(CC)C1COC(=O)c2cccc[n+]21.

What is the InChIKey of 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

The InChIKey is KYCZOHVNXCJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2/c1-7-23(8-2)18-27-30-25-16-15-24(34)19-26(25)32(9-3,10-4)33(11-5,37(30)20-22(6)35-27)29-21-39-31(38)28-14-12-13-17-36(28)29/h12-17,19-20,23,29H,7-11,18,21H2,1-6H3/q+2.

What are the key properties of 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?

4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 531.72 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7,7-triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 90912905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).