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

C27H28F2N4O2+2 — CID 90885773

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-methyl-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(C)cc[n+]21
InChIInChI=1S/C27H28F2N4O2/c1-6-27(7-2)23(21-14-32-13-16(4)31(5)25(32)26(34)35-21)17-11-19(28)18(12-30)24(29)22(17)20-10-15(3)8-9-33(20)27/h8-11,13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyUNFVCSPIEKEWTE-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.89
Rot. Bonds3

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-methyl-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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (PubChem CID 90885773) has the molecular formula C27H28F2N4O2+2 and a molecular weight of 478.54 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-methyl-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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
PubChem CID90885773
Molecular FormulaC27H28F2N4O2+2
Molecular Weight478.54 g/mol
Exact Mass478.22
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-methyl-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(C)cc[n+]21
InChIInChI=1S/C27H28F2N4O2/c1-6-27(7-2)23(21-14-32-13-16(4)31(5)25(32)26(34)35-21)17-11-19(28)18(12-30)24(29)22(17)20-10-15(3)8-9-33(20)27/h8-11,13,21,23H,6-7,14H2,1-5H3/q+2
InChIKeyUNFVCSPIEKEWTE-UHFFFAOYSA-N
XLogP3.89
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (2S)-2-[[2-(4-cyano-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626379
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
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
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
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
14-Ethyl-9,11-difluoro-19,20-dimethyl-5-(2-methylpentyl)-17-oxo-14-propyl-16-oxa-19-aza-2,22-diazoniapentacyclo[13.8.0.02,7.08,13.018,22]tricosa-1(15),2(7),3,5,8,10,12,18(22),20-nonaene-10-carbonitrile
CID 90951750
3-(1,2-Dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-4-ethyl-7,9-difluoro-2-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-8-carbonitrile
CID 90983417
6-Ethyl-9,11-difluoro-6-methyl-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)-2-pent-4-enylbenzo[a]quinolizin-5-ium-10-carbonitrile
CID 91040477
6-ethyl-10,12-difluoro-6-methyl-8-(8-oxo-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-11-carbonitrile
CID 91046416
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
6,6-Diethyl-9,11-difluoro-7-(1-methyl-7-oxoimidazo[1,2-c][1,3]oxazol-1-ium-5-ylidene)benzo[a]quinolizin-5-ium-10-carbonitrile
CID 91202878
5-[[7,9-Difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91219535

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-methyl-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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile (CID 90885773) 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-methyl-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-methyl-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-methyl-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(C)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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile?
The InChIKey is UNFVCSPIEKEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-6-27(7-2)23(21-14-32-13-16(4)31(5)25(32)26(34)35-21)17-11-19(28)18(12-30)24(29)22(17)20-10-15(3)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-methyl-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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile has a molecular weight of 478.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile is sourced from PubChem (CID 90885773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).