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

C112H110F16N14O14 — CID 161115382

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

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 (PubChem CID 161115382) has the molecular formula C112H110F16N14O14 and a molecular weight of 2180.16 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161115382
• Molecular Formula: C112H110F16N14O14
• Molecular Weight: 2180.16 g/mol
• Exact Mass: 2178.81
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C28H27F5N4O3.C28H26F5N3O4.C28H29F3N4O3.C28H28F3N3O4/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/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
• InChIKey: UKGCGOUNEOJICK-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 288.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.16
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

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?

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 (CID 161115382) 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.

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?

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 is 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?

The InChIKey is UKGCGOUNEOJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O3.C28H26F5N3O4.C28H29F3N4O3.C28H28F3N3O4/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/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.

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?

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 has a molecular weight of 2180.16 g/mol, XLogP of 16.21, 22 rotatable bonds, 4 hydrogen bond donors, and 24 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 is sourced from PubChem (CID 161115382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).