(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate

C57H53F2N5O3+2 — CID 123897396

IUPAC(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(CC)C(COC(=O)c2ccc(CCc3ccc(-c4c(C=CC5=CC(=C(C#N)C#N)C=C(C)O5)cc5c6c4CCCN6CCC5)cc3)c[n+]2C)=C[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C57H53F2N5O3/c1-5-57(6-2)45(35-64-24-8-7-13-51(64)54-49(57)30-46(58)31-50(54)59)36-66-56(65)52-23-18-39(34-62(52)4)15-14-38-16-19-40(20-17-38)53-41(28-42-11-9-25-63-26-10-12-48(53)55(42)63)21-22-47-29-43(27-37(3)67-47)44(32-60)33-61/h7-8,13,16-24,27-31,34-35H,5-6,9-12,14-15,25-26,36H2,1-4H3/q+2
InChIKeyWDIFCZNIYGLQDD-UHFFFAOYSA-N
MW894.08 g/mol
LogP10.84
Rot. Bonds11

About (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate

(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate (PubChem CID 123897396) has the molecular formula C57H53F2N5O3+2 and a molecular weight of 894.08 g/mol. Its IUPAC name is (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate
PubChem CID123897396
Molecular FormulaC57H53F2N5O3+2
Molecular Weight894.08 g/mol
Exact Mass893.41
IUPAC Name(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(CC)C(COC(=O)c2ccc(CCc3ccc(-c4c(C=CC5=CC(=C(C#N)C#N)C=C(C)O5)cc5c6c4CCCN6CCC5)cc3)c[n+]2C)=C[n+]2ccccc2-c2c(F)cc(F)cc21
InChIInChI=1S/C57H53F2N5O3/c1-5-57(6-2)45(35-64-24-8-7-13-51(64)54-49(57)30-46(58)31-50(54)59)36-66-56(65)52-23-18-39(34-62(52)4)15-14-38-16-19-40(20-17-38)53-41(28-42-11-9-25-63-26-10-12-48(53)55(42)63)21-22-47-29-43(27-37(3)67-47)44(32-60)33-61/h7-8,13,16-24,27-31,34-35H,5-6,9-12,14-15,25-26,36H2,1-4H3/q+2
InChIKeyWDIFCZNIYGLQDD-UHFFFAOYSA-N
XLogP10.84
TPSA94.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-Difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 91496095
2-[2-[2-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
CID 123138447
4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123357790
methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
CID 123375290
4-[(6,7-Diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123404457
3-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123405362
2-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)ethyl 1-methylpyridin-1-ium-2-carboxylate
CID 123408344
3-(6,7-Diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
CID 123576073
2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 123681827
methyl 5-[3-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]propyl]-1-[(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)methyl]pyridin-1-ium-2-carboxylate
CID 123756361
7-[4-[4-[5-[4-(4-Butyl-19,19-diethyl-22,24-difluoro-15-oxo-16-oxa-7,9-diazoniatetracyclo[18.4.0.02,7.09,14]tetracosa-1(20),2(7),3,5,9(14),10,12,17,21,23-decaen-12-yl)-2,5-dimethylphenyl]pentyl]phenyl]-2,6-dimethylphenyl]-18-(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 124016660
methyl 5-[7-(difluoromethyl)-1-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
CID 171809020

Frequently Asked Questions

What is the IUPAC name of (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate (CID 123897396) is (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate is CCC1(CC)C(COC(=O)c2ccc(CCc3ccc(-c4c(C=CC5=CC(=C(C#N)C#N)C=C(C)O5)cc5c6c4CCCN6CCC5)cc3)c[n+]2C)=C[n+]2ccccc2-c2c(F)cc(F)cc21.
What is the InChIKey of (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate?
The InChIKey is WDIFCZNIYGLQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53F2N5O3/c1-5-57(6-2)45(35-64-24-8-7-13-51(64)54-49(57)30-46(58)31-50(54)59)36-66-56(65)52-23-18-39(34-62(52)4)15-14-38-16-19-40(20-17-38)53-41(28-42-11-9-25-63-26-10-12-48(53)55(42)63)21-22-47-29-43(27-37(3)67-47)44(32-60)33-61/h7-8,13,16-24,27-31,34-35H,5-6,9-12,14-15,25-26,36H2,1-4H3/q+2.
What are the key properties of (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate?
(8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 894.08 g/mol, XLogP of 10.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123897396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).