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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile

C33H38F2N4O2+2 — CID 91290521

IUPAC3-(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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
SMILESCCCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C1(CC)C(C3C[n+]4cc(C)n(C)c4C(=O)O3)C21C
InChIInChI=1S/C33H38F2N4O2/c1-7-9-19(3)10-11-21-12-13-39-25(14-21)27-23(15-24(34)22(16-36)28(27)35)33(8-2)29(32(33,39)5)26-18-38-17-20(4)37(6)30(38)31(40)41-26/h12-15,17,19,26,29H,7-11,18H2,1-6H3/q+2
InChIKeyLBTBBGYPDHOFSJ-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.34
Rot. Bonds7

About 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile

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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile (PubChem CID 91290521) has the molecular formula C33H38F2N4O2+2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile.

Molecular Properties

Compound Name3-(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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
PubChem CID91290521
Molecular FormulaC33H38F2N4O2+2
Molecular Weight560.69 g/mol
Exact Mass560.30
IUPAC Name3-(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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
SMILESCCCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C1(CC)C(C3C[n+]4cc(C)n(C)c4C(=O)O3)C21C
InChIInChI=1S/C33H38F2N4O2/c1-7-9-19(3)10-11-21-12-13-39-25(14-21)27-23(15-24(34)22(16-36)28(27)35)33(8-2)29(32(33,39)5)26-18-38-17-20(4)37(6)30(38)31(40)41-26/h12-15,17,19,26,29H,7-11,18H2,1-6H3/q+2
InChIKeyLBTBBGYPDHOFSJ-UHFFFAOYSA-N
XLogP5.34
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile with MolForge

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Related Compounds

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
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-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-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91085695
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
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
6-[7,9-difluoro-4-methyl-2-prop-1-en-2-yl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91228393
2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate
CID 91391268
2-Ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
CID 91412623

Frequently Asked Questions

What is the IUPAC name of 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The IUPAC name of 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile (CID 91290521) is 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile.
What is the SMILES notation for 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The canonical SMILES for 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile is CCCC(C)CCc1cc[n+]2c(c1)-c1c(cc(F)c(C#N)c1F)C1(CC)C(C3C[n+]4cc(C)n(C)c4C(=O)O3)C21C.
What is the InChIKey of 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The InChIKey is LBTBBGYPDHOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-7-9-19(3)10-11-21-12-13-39-25(14-21)27-23(15-24(34)22(16-36)28(27)35)33(8-2)29(32(33,39)5)26-18-38-17-20(4)37(6)30(38)31(40)41-26/h12-15,17,19,26,29H,7-11,18H2,1-6H3/q+2.
What are the key properties of 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile has a molecular weight of 560.69 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-13-(3-methylhexyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile is sourced from PubChem (CID 91290521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).