1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

C139H137F16N17O17 — CID 158867379

IUPAC1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESCC(C)N1C(=O)c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)C12CC2.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H27F5N4O3.C28H26F5N3O4.C28H29F3N4O3.C28H28F3N3O4.C27H27N3O3/c1-34(2)11-10-23-35(15-28(31,32)33)27(40)25-26(39)22(38)9-12-36(25)37(23)24-20-7-5-18(29)13-16(20)3-4-17-14-19(30)6-8-21(17)24;1-40-12-2-3-23-34(15-28(31,32)33)27(39)25-26(38)22(37)10-11-35(25)36(23)24-20-8-6-18(29)13-16(20)4-5-17-14-19(30)7-9-21(17)24;1-32(2)15-14-23-33(17-28(29,30)31)27(38)25-26(37)22(36)13-16-34(25)35(23)24-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)24;1-38-16-6-11-23-32(17-28(29,30)31)27(37)25-26(36)22(35)14-15-33(25)34(23)24-20-9-4-2-7-18(20)12-13-19-8-3-5-10-21(19)24;1-17(2)29-26(33)24-25(32)22(31)13-16-28(24)30(27(29)14-15-27)23-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)23/h5-9,12-14,23-24,39H,3-4,10-11,15H2,1-2H3;6-11,13-14,23-24,38H,2-5,12,15H2,1H3;3-10,13,16,23-24,37H,11-12,14-15,17H2,1-2H3;2-5,7-10,14-15,23-24,36H,6,11-13,16-17H2,1H3;3-10,13,16-17,23,32H,11-12,14-15H2,1-2H3
InChIKeyJBKIHFSQXJSXSK-UHFFFAOYSA-N
MW2621.69 g/mol
LogP19.94
Rot. Bonds24

About 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (PubChem CID 158867379) has the molecular formula C139H137F16N17O17 and a molecular weight of 2621.69 g/mol. Its IUPAC name is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

Molecular Properties

Compound Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
PubChem CID158867379
Molecular FormulaC139H137F16N17O17
Molecular Weight2621.69 g/mol
Exact Mass2620.01
IUPAC Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESCC(C)N1C(=O)c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)C12CC2.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H27F5N4O3.C28H26F5N3O4.C28H29F3N4O3.C28H28F3N3O4.C27H27N3O3/c1-34(2)11-10-23-35(15-28(31,32)33)27(40)25-26(39)22(38)9-12-36(25)37(23)24-20-7-5-18(29)13-16(20)3-4-17-14-19(30)6-8-21(17)24;1-40-12-2-3-23-34(15-28(31,32)33)27(39)25-26(38)22(37)10-11-35(25)36(23)24-20-8-6-18(29)13-16(20)4-5-17-14-19(30)7-9-21(17)24;1-32(2)15-14-23-33(17-28(29,30)31)27(38)25-26(37)22(36)13-16-34(25)35(23)24-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)24;1-38-16-6-11-23-32(17-28(29,30)31)27(37)25-26(36)22(35)14-15-33(25)34(23)24-20-9-4-2-7-18(20)12-13-19-8-3-5-10-21(19)24;1-17(2)29-26(33)24-25(32)22(31)13-16-28(24)30(27(29)14-15-27)23-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)23/h5-9,12-14,23-24,39H,3-4,10-11,15H2,1-2H3;6-11,13-14,23-24,38H,2-5,12,15H2,1H3;3-10,13,16,23-24,37H,11-12,14-15,17H2,1-2H3;2-5,7-10,14-15,23-24,36H,6,11-13,16-17H2,1H3;3-10,13,16-17,23,32H,11-12,14-15H2,1-2H3
InChIKeyJBKIHFSQXJSXSK-UHFFFAOYSA-N
XLogP19.94
TPSA353.84 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.69
LogP ≤ 519.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (CID 158867379) is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.
What is the SMILES notation for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The canonical SMILES for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is CC(C)N1C(=O)c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)C12CC2.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.CN(C)CCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccc(F)cc2CCc2cc(F)ccc21.COCCCC1N(CC(F)(F)F)C(=O)c2c(O)c(=O)ccn2N1C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The InChIKey is JBKIHFSQXJSXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O3.C28H26F5N3O4.C28H29F3N4O3.C28H28F3N3O4.C27H27N3O3/c1-34(2)11-10-23-35(15-28(31,32)33)27(40)25-26(39)22(38)9-12-36(25)37(23)24-20-7-5-18(29)13-16(20)3-4-17-14-19(30)6-8-21(17)24;1-40-12-2-3-23-34(15-28(31,32)33)27(39)25-26(38)22(37)10-11-35(25)36(23)24-20-8-6-18(29)13-16(20)4-5-17-14-19(30)7-9-21(17)24;1-32(2)15-14-23-33(17-28(29,30)31)27(38)25-26(37)22(36)13-16-34(25)35(23)24-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)24;1-38-16-6-11-23-32(17-28(29,30)31)27(37)25-26(36)22(35)14-15-33(25)34(23)24-20-9-4-2-7-18(20)12-13-19-8-3-5-10-21(19)24;1-17(2)29-26(33)24-25(32)22(31)13-16-28(24)30(27(29)14-15-27)23-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)23/h5-9,12-14,23-24,39H,3-4,10-11,15H2,1-2H3;6-11,13-14,23-24,38H,2-5,12,15H2,1H3;3-10,13,16,23-24,37H,11-12,14-15,17H2,1-2H3;2-5,7-10,14-15,23-24,36H,6,11-13,16-17H2,1H3;3-10,13,16-17,23,32H,11-12,14-15H2,1-2H3.
What are the key properties of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione has a molecular weight of 2621.69 g/mol, XLogP of 19.94, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is sourced from PubChem (CID 158867379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).