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

C26H26F2N2O2+2 — CID 123447348

IUPAC3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC1(CC)C(C2C[n+]3ccccc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C26H26F2N2O2/c1-4-26(5-2)24(22-15-29-10-7-6-8-20(29)25(31)32-22)18-13-17(27)14-19(28)23(18)21-12-16(3)9-11-30(21)26/h6-14,22,24H,4-5,15H2,1-3H3/q+2
InChIKeyPJEBPQCAWNDNNN-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.37
Rot. Bonds3

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

3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123447348) has the molecular formula C26H26F2N2O2+2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID123447348
Molecular FormulaC26H26F2N2O2+2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC1(CC)C(C2C[n+]3ccccc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C26H26F2N2O2/c1-4-26(5-2)24(22-15-29-10-7-6-8-20(29)25(31)32-22)18-13-17(27)14-19(28)23(18)21-12-16(3)9-11-30(21)26/h6-14,22,24H,4-5,15H2,1-3H3/q+2
InChIKeyPJEBPQCAWNDNNN-UHFFFAOYSA-N
XLogP4.37
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
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(1-Benzyl-4-isoquinolin-1-ylpiperidin-4-yl) benzoate
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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123447348) is 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is CCC1(CC)C(C2C[n+]3ccccc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is PJEBPQCAWNDNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-4-26(5-2)24(22-15-29-10-7-6-8-20(29)25(31)32-22)18-13-17(27)14-19(28)23(18)21-12-16(3)9-11-30(21)26/h6-14,22,24H,4-5,15H2,1-3H3/q+2.
What are the key properties of 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 436.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-7-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123447348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).