6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one

C26H29F2N3O2+2 — CID 91114559

IUPAC6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cc(C)cc[n+]2C1C1C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C26H29F2N3O2/c1-6-26(7-2)18-11-17(27)12-19(28)22(18)20-10-15(3)8-9-31(20)23(26)21-14-30-13-16(4)29(5)24(30)25(32)33-21/h8-13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyNHRVRZUIIJBEGM-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.01
Rot. Bonds3

About 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one

6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91114559) has the molecular formula C26H29F2N3O2+2 and a molecular weight of 453.53 g/mol. Its IUPAC name is 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91114559
Molecular FormulaC26H29F2N3O2+2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)c2cc(F)cc(F)c2-c2cc(C)cc[n+]2C1C1C[n+]2cc(C)n(C)c2C(=O)O1
InChIInChI=1S/C26H29F2N3O2/c1-6-26(7-2)18-11-17(27)12-19(28)22(18)20-10-15(3)8-9-31(20)23(26)21-14-30-13-16(4)29(5)24(30)25(32)33-21/h8-13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyNHRVRZUIIJBEGM-UHFFFAOYSA-N
XLogP4.01
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10899769, Example 101
CID 139558330
US10899769, Example 94
CID 139571031
US10899769, Example 34b
CID 139571039
US10899769, Example 34a
CID 139571040
methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626276
1h-Imidazo[4,5-b]pyridine-2-carboxylic acid,5,7-bis(4-fluorophenyl)-1-methyl-6-(4-pyridinyl)-,ethyl ester
CID 11684234
Ethyl 1-(4-fluorophenyl)imidazo[1,5-a]pyridine-3-carboxylate
CID 57436249
Ethyl 6-(2-(4-fluoro-3-methylphenyl)pyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxylate
CID 86715509
Ethyl 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
CID 90094043
6-(6,6-Diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 90766535
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-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one (CID 91114559) is 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one is CCC1(CC)c2cc(F)cc(F)c2-c2cc(C)cc[n+]2C1C1C[n+]2cc(C)n(C)c2C(=O)O1.
What is the InChIKey of 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is NHRVRZUIIJBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c1-6-26(7-2)18-11-17(27)12-19(28)22(18)20-10-15(3)8-9-31(20)23(26)21-14-30-13-16(4)29(5)24(30)25(32)33-21/h8-13,21,23H,6-7,14H2,1-5H3/q+2.
What are the key properties of 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one?
6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 453.53 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91114559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).