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

C26H29F2N3O3+2 — CID 91151717

IUPAC6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
SMILESCCC1(CC)CC(C2Cn3c[n+](C)cc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C26H29F2N3O3/c1-5-26(6-2)12-19(23-14-30-15-29(3)13-22(30)25(32)34-23)18-9-16(27)10-20(28)24(18)21-11-17(33-4)7-8-31(21)26/h7-11,13,15,19,23H,5-6,12,14H2,1-4H3/q+2
InChIKeyMSFNLPYJRKODDI-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.80
Rot. Bonds4

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

6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (PubChem CID 91151717) has the molecular formula C26H29F2N3O3+2 and a molecular weight of 469.53 g/mol. Its IUPAC name is 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one.

Molecular Properties

Compound Name6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
PubChem CID91151717
Molecular FormulaC26H29F2N3O3+2
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
SMILESCCC1(CC)CC(C2Cn3c[n+](C)cc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C26H29F2N3O3/c1-5-26(6-2)12-19(23-14-30-15-29(3)13-22(30)25(32)34-23)18-9-16(27)10-20(28)24(18)21-11-17(33-4)7-8-31(21)26/h7-11,13,15,19,23H,5-6,12,14H2,1-4H3/q+2
InChIKeyMSFNLPYJRKODDI-UHFFFAOYSA-N
XLogP3.80
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

US10100057, Example 196
CID 122506546
US10676479, Example 96
CID 139346186
ethyl 6-[(Z)-2-(6-methoxy-2-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 156055635
US12421225, Example 32
CID 150581984
US12421225, Example 335
CID 177858989
1-(5'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128835
1-(2'-Trifluoromethoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128839
1-(6'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128840
1-(3'-Fluoro-2'-methoxy-biphenyl-3-yl)-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128841
Methyl 3-(4-fluorophenethyl)-6-[1-(4-fluorophenyl)-2-(1-methylimidazol-5-yl)ethoxy]pyridin-2-carboxylate
CID 18324461
3-Carboethoxy-8-(2,6-dimethyl-4-fluorobenzyloxy)-2-methylimidazo[1,2-a]pyridine
CID 21717346
Ethyl 8-[(2-fluorobenzyl)oxy]-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 53732806

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-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-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one (CID 91151717) is 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-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-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-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-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is CCC1(CC)CC(C2Cn3c[n+](C)cc3C(=O)O2)c2cc(F)cc(F)c2-c2cc(OC)cc[n+]21.
What is the InChIKey of 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
The InChIKey is MSFNLPYJRKODDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-5-26(6-2)12-19(23-14-30-15-29(3)13-22(30)25(32)34-23)18-9-16(27)10-20(28)24(18)21-11-17(33-4)7-8-31(21)26/h7-11,13,15,19,23H,5-6,12,14H2,1-4H3/q+2.
What are the key properties of 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one?
6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one has a molecular weight of 469.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-diethyl-10,12-difluoro-2-methoxy-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2-methyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one is sourced from PubChem (CID 91151717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).