6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one

C30H34F5N3O2+2 — CID 91511056

About 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one

6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91511056) has the molecular formula C30H34F5N3O2+2 and a molecular weight of 563.61 g/mol. Its IUPAC name is 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

• Compound Name: 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
• PubChem CID: 91511056
• Molecular Formula: C30H34F5N3O2+2
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.26
• IUPAC Name: 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
• SMILES: CCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1C[n+]3cc[nH]c3C(=O)O1)C2(CC)C(C)C
• InChI: InChI=1S/C30H33F5N3O2/c1-5-7-8-9-18-10-12-38-21(14-18)23-19(15-20(31)25(26(23)32)30(33,34)35)24(29(38,6-2)17(3)4)22-16-37-13-11-36-27(37)28(39)40-22/h10-15,17,22,24H,5-9,16H2,1-4H3/q+1/p+1
• InChIKey: HMRPQPKIEJYCLI-UHFFFAOYSA-O
• XLogP: 6.38
• TPSA: 49.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one (CID 91511056) is 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one.

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

The canonical SMILES for 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one is CCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C1C[n+]3cc[nH]c3C(=O)O1)C2(CC)C(C)C.

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

The InChIKey is HMRPQPKIEJYCLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33F5N3O2/c1-5-7-8-9-18-10-12-38-21(14-18)23-19(15-20(31)25(26(23)32)30(33,34)35)24(29(38,6-2)17(3)4)22-16-37-13-11-36-27(37)28(39)40-22/h10-15,17,22,24H,5-9,16H2,1-4H3/q+1/p+1.

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

6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 563.61 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).