but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate

C32H32F2N4O6 — CID 175462132

About but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate

but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate (PubChem CID 175462132) has the molecular formula C32H32F2N4O6 and a molecular weight of 606.63 g/mol. Its IUPAC name is but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate.

Molecular Properties

• Compound Name: but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate
• PubChem CID: 175462132
• Molecular Formula: C32H32F2N4O6
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.23
• IUPAC Name: but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate
• SMILES: C=CCCOC(=O)CN1CN(C(C)C=C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
• InChI: InChI=1S/C32H32F2N4O6/c1-4-6-14-43-27(39)18-36-20-37(21(3)5-2)32(42)28-30(44-19-22-10-8-7-9-11-22)29(40)25(17-38(28)36)31(41)35-16-23-12-13-24(33)15-26(23)34/h4-5,7-13,15,17,21H,1-2,6,14,16,18-20H2,3H3,(H,35,41)
• InChIKey: NTLHFJMHRDXSMA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate?

The IUPAC name of but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate (CID 175462132) is but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate.

What is the SMILES notation for but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate?

The canonical SMILES for but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate is C=CCCOC(=O)CN1CN(C(C)C=C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21.

What is the InChIKey of but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate?

The InChIKey is NTLHFJMHRDXSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O6/c1-4-6-14-43-27(39)18-36-20-37(21(3)5-2)32(42)28-30(44-19-22-10-8-7-9-11-22)29(40)25(17-38(28)36)31(41)35-16-23-12-13-24(33)15-26(23)34/h4-5,7-13,15,17,21H,1-2,6,14,16,18-20H2,3H3,(H,35,41).

What are the key properties of but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate?

but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate has a molecular weight of 606.63 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate is sourced from PubChem (CID 175462132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).