6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

C28H33F2N3O2+2 — CID 91280179

IUPAC6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
SMILESCCC1(CC)CC(C2Cn3c(c[n+](C)c3C)C(=O)O2)c2cc(F)c(C)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C28H33F2N3O2/c1-7-28(8-2)13-20(24-15-32-18(5)31(6)14-23(32)27(34)35-24)19-12-21(29)17(4)26(30)25(19)22-11-16(3)9-10-33(22)28/h9-12,14,20,24H,7-8,13,15H2,1-6H3/q+2
InChIKeyTVGXGFQFPPTUQE-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.71
Rot. Bonds3

About 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one

6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (PubChem CID 91280179) has the molecular formula C28H33F2N3O2+2 and a molecular weight of 481.59 g/mol. Its IUPAC name is 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

Molecular Properties

Compound Name6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
PubChem CID91280179
Molecular FormulaC28H33F2N3O2+2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
SMILESCCC1(CC)CC(C2Cn3c(c[n+](C)c3C)C(=O)O2)c2cc(F)c(C)c(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C28H33F2N3O2/c1-7-28(8-2)13-20(24-15-32-18(5)31(6)14-23(32)27(34)35-24)19-12-21(29)17(4)26(30)25(19)22-11-16(3)9-10-33(22)28/h9-12,14,20,24H,7-8,13,15H2,1-6H3/q+2
InChIKeyTVGXGFQFPPTUQE-UHFFFAOYSA-N
XLogP4.71
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10738057, Example 8
CID 138562279
(2-Ethylphenyl)methyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 71456440
methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965009
methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965110
[3-(Trifluoromethyl)phenyl]methyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 52935517
6-(4-Fluoro-3-methylphenyl)-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
CID 57786997
Ethyl 8-methyl-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 66650186
Ethyl 6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 66650296
Methyl 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 90095985
7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90885773
6-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 90888177
[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
CID 90893262

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
The IUPAC name of 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (CID 91280179) is 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.
What is the SMILES notation for 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
The canonical SMILES for 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is CCC1(CC)CC(C2Cn3c(c[n+](C)c3C)C(=O)O2)c2cc(F)c(C)c(F)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
The InChIKey is TVGXGFQFPPTUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-7-28(8-2)13-20(24-15-32-18(5)31(6)14-23(32)27(34)35-24)19-12-21(29)17(4)26(30)25(19)22-11-16(3)9-10-33(22)28/h9-12,14,20,24H,7-8,13,15H2,1-6H3/q+2.
What are the key properties of 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one has a molecular weight of 481.59 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is sourced from PubChem (CID 91280179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).