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

C24H22F2N4O2+2 — CID 91046416

IUPAC6-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
SMILESCCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cccc[n+]21
InChIInChI=1S/C24H21F2N4O2/c1-3-24(2)11-15(19-13-29-9-7-28-22(29)23(31)32-19)14-10-17(25)16(12-27)21(26)20(14)18-6-4-5-8-30(18)24/h4-10,15,19H,3,11,13H2,1-2H3/q+1/p+1
InChIKeyIAEGRKBBGNXKOI-UHFFFAOYSA-O
MW436.46 g/mol
LogP3.26
Rot. Bonds2

About 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

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 (PubChem CID 91046416) has the molecular formula C24H22F2N4O2+2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID91046416
Molecular FormulaC24H22F2N4O2+2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name6-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
SMILESCCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cccc[n+]21
InChIInChI=1S/C24H21F2N4O2/c1-3-24(2)11-15(19-13-29-9-7-28-22(29)23(31)32-19)14-10-17(25)16(12-27)21(26)20(14)18-6-4-5-8-30(18)24/h4-10,15,19H,3,11,13H2,1-2H3/q+1/p+1
InChIKeyIAEGRKBBGNXKOI-UHFFFAOYSA-O
XLogP3.26
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-[[2-[4-(5-cyano-1H-pyrrol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626255
methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626452
methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 167370654
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-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
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-(6,6-Diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91280179
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
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
6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 91511056
6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 91588536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)c(C#N)c(F)c2-c2cccc[n+]21.
What is the InChIKey of 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?
The InChIKey is IAEGRKBBGNXKOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21F2N4O2/c1-3-24(2)11-15(19-13-29-9-7-28-22(29)23(31)32-19)14-10-17(25)16(12-27)21(26)20(14)18-6-4-5-8-30(18)24/h4-10,15,19H,3,11,13H2,1-2H3/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 436.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91046416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).