3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C124H129F10N16O29P — CID 157168536

About 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 157168536) has the molecular formula C124H129F10N16O29P and a molecular weight of 2528.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 157168536
• Molecular Formula: C124H129F10N16O29P
• Molecular Weight: 2528.43 g/mol
• Exact Mass: 2526.87
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: CCCOCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.CCOCCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.CCOP(=O)(CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn21)OCC.CN1CN(CCOc2ccccc2)C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn21.O=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc3c(c1)OCO3)CN2Cc1ccccn1
• InChI: InChI=1S/C30H24F2N4O6.C25H32F2N3O8P.C25H23F2N3O5.2C22H25F2N3O5/c31-20-7-5-19(23(32)12-20)6-8-24(37)22-15-36-27(29(39)28(22)38)30(40)34(16-35(36)14-21-3-1-2-10-33-21)13-18-4-9-25-26(11-18)42-17-41-25;1-4-37-39(35,38-5-2)13-11-29-16-28(10-12-36-3)25(34)22-24(33)23(32)19(15-30(22)29)21(31)9-7-17-6-8-18(26)14-20(17)27;1-28-15-29(11-12-35-18-5-3-2-4-6-18)25(34)22-24(33)23(32)19(14-30(22)28)21(31)10-8-16-7-9-17(26)13-20(16)27;1-3-32-10-4-9-26-13-25(2)27-12-16(20(29)21(30)19(27)22(26)31)18(28)8-6-14-5-7-15(23)11-17(14)24;1-3-9-32-10-8-26-13-25(2)27-12-16(20(29)21(30)19(27)22(26)31)18(28)7-5-14-4-6-15(23)11-17(14)24/h1-5,7,9-12,15,39H,6,8,13-14,16-17H2;6,8,14-15,33H,4-5,7,9-13,16H2,1-3H3;2-7,9,13-14,33H,8,10-12,15H2,1H3;5,7,11-12,30H,3-4,6,8-10,13H2,1-2H3;4,6,11-12,30H,3,5,7-10,13H2,1-2H3
• InChIKey: ANESCRDIBASVFW-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 518.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 48
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.43
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 157168536) is 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCCOCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.CCOCCCN1CN(C)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.CCOP(=O)(CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn21)OCC.CN1CN(CCOc2ccccc2)C(=O)c2c(O)c(=O)c(C(=O)CCc3ccc(F)cc3F)cn21.O=C(CCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc3c(c1)OCO3)CN2Cc1ccccn1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is ANESCRDIBASVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O6.C25H32F2N3O8P.C25H23F2N3O5.2C22H25F2N3O5/c31-20-7-5-19(23(32)12-20)6-8-24(37)22-15-36-27(29(39)28(22)38)30(40)34(16-35(36)14-21-3-1-2-10-33-21)13-18-4-9-25-26(11-18)42-17-41-25;1-4-37-39(35,38-5-2)13-11-29-16-28(10-12-36-3)25(34)22-24(33)23(32)19(15-30(22)29)21(31)9-7-17-6-8-18(26)14-20(17)27;1-28-15-29(11-12-35-18-5-3-2-4-6-18)25(34)22-24(33)23(32)19(14-30(22)28)21(31)10-8-16-7-9-17(26)13-20(16)27;1-3-32-10-4-9-26-13-25(2)27-12-16(20(29)21(30)19(27)22(26)31)18(28)8-6-14-5-7-15(23)11-17(14)24;1-3-9-32-10-8-26-13-25(2)27-12-16(20(29)21(30)19(27)22(26)31)18(28)7-5-14-4-6-15(23)11-17(14)24/h1-5,7,9-12,15,39H,6,8,13-14,16-17H2;6,8,14-15,33H,4-5,7,9-13,16H2,1-3H3;2-7,9,13-14,33H,8,10-12,15H2,1H3;5,7,11-12,30H,3-4,6,8-10,13H2,1-2H3;4,6,11-12,30H,3,5,7-10,13H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 2528.43 g/mol, XLogP of 13.25, 48 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(2-diethoxyphosphorylethyl)-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-3-(3-ethoxypropyl)-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-phenoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-methyl-3-(2-propoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 157168536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).