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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile

C27H28F2N4O3+2 — CID 90892079

IUPAC7-(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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
SMILESCCC1(CC)C(C2C[n+]3cc(C)n(C)c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C27H28F2N4O3/c1-6-27(7-2)23(21-14-32-13-15(3)31(4)25(32)26(34)36-21)17-11-19(28)18(12-30)24(29)22(17)20-10-16(35-5)8-9-33(20)27/h8-11,13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyVXOWBNIJZZNIAM-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.59
Rot. Bonds4

About 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile

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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 90892079) has the molecular formula C27H28F2N4O3+2 and a molecular weight of 494.54 g/mol. Its IUPAC name is 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile.

Molecular Properties

Compound Name7-(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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
PubChem CID90892079
Molecular FormulaC27H28F2N4O3+2
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name7-(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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
SMILESCCC1(CC)C(C2C[n+]3cc(C)n(C)c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cc(OC)cc[n+]21
InChIInChI=1S/C27H28F2N4O3/c1-6-27(7-2)23(21-14-32-13-15(3)31(4)25(32)26(34)36-21)17-11-19(28)18(12-30)24(29)22(17)20-10-16(35-5)8-9-33(20)27/h8-11,13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyVXOWBNIJZZNIAM-UHFFFAOYSA-N
XLogP3.59
TPSA72.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile with MolForge

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Related Compounds

5-[[4-Cyano-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286656
5-[[4-Cyano-2-[3-(trifluoromethoxy)phenyl]phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286801
4-[5-[3-fluoro-4-(1-hydroxyethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647359
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647466
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647497
4-[5-(5-fluoro-6-methyl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647529
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647536
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647562
4-[5-(5-fluoro-6-methoxy-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647567
4-[5-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647353
4-[5-(6-methoxy-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647361
4-[5-[5-(methoxymethyl)-6-methyl-3-pyridinyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647367

Frequently Asked Questions

What is the IUPAC name of 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?
The IUPAC name of 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (CID 90892079) is 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile.
What is the SMILES notation for 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?
The canonical SMILES for 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile is CCC1(CC)C(C2C[n+]3cc(C)n(C)c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cc(OC)cc[n+]21.
What is the InChIKey of 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?
The InChIKey is VXOWBNIJZZNIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-6-27(7-2)23(21-14-32-13-15(3)31(4)25(32)26(34)36-21)17-11-19(28)18(12-30)24(29)22(17)20-10-16(35-5)8-9-33(20)27/h8-11,13,21,23H,6-7,14H2,1-5H3/q+2.
What are the key properties of 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?
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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 494.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 90892079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).