3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid

C29H31F2N4O7P — CID 145314495

About 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid

3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid (PubChem CID 145314495) has the molecular formula C29H31F2N4O7P and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid.

Molecular Properties

• Compound Name: 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid
• PubChem CID: 145314495
• Molecular Formula: C29H31F2N4O7P
• Molecular Weight: 616.56 g/mol
• Exact Mass: 616.19
• IUPAC Name: 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid
• SMILES: CN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(CCCP(O)O)C12CCOC2
• InChI: InChI=1S/C29H31F2N4O7P/c1-33-28(38)24-26(42-17-19-6-3-2-4-7-19)25(36)22(27(37)32-15-20-8-9-21(30)14-23(20)31)16-34(24)35(11-5-13-43(39)40)29(33)10-12-41-18-29/h2-4,6-9,14,16,39-40H,5,10-13,15,17-18H2,1H3,(H,32,37)
• InChIKey: WAOUZTRPBHESGL-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid?

The IUPAC name of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid (CID 145314495) is 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid.

What is the SMILES notation for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid?

The canonical SMILES for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid is CN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(CCCP(O)O)C12CCOC2.

What is the InChIKey of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid?

The InChIKey is WAOUZTRPBHESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N4O7P/c1-33-28(38)24-26(42-17-19-6-3-2-4-7-19)25(36)22(27(37)32-15-20-8-9-21(30)14-23(20)31)16-34(24)35(11-5-13-43(39)40)29(33)10-12-41-18-29/h2-4,6-9,14,16,39-40H,5,10-13,15,17-18H2,1H3,(H,32,37).

What are the key properties of 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid?

3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid has a molecular weight of 616.56 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid is sourced from PubChem (CID 145314495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).