3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

C27H35F2N4O6P — CID 158139053

About 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (PubChem CID 158139053) has the molecular formula C27H35F2N4O6P and a molecular weight of 580.57 g/mol. Its IUPAC name is 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

Molecular Properties

• Compound Name: 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
• PubChem CID: 158139053
• Molecular Formula: C27H35F2N4O6P
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
• SMILES: C=P(OCC)(OCC)C1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn1N2C
• InChI: InChI=1S/C27H35F2N4O6P/c1-6-32-26(37)22-24(35)23(34)20(25(36)30-15-17-9-10-18(28)13-21(17)29)16-33(22)31(4)27(32)12-11-19(14-27)40(5,38-7-2)39-8-3/h9-10,13,16,19,35H,5-8,11-12,14-15H2,1-4H3,(H,30,36)
• InChIKey: FSQIZVFRFRZACJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The IUPAC name of 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (CID 158139053) is 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

What is the SMILES notation for 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The canonical SMILES for 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is C=P(OCC)(OCC)C1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn1N2C.

What is the InChIKey of 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The InChIKey is FSQIZVFRFRZACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N4O6P/c1-6-32-26(37)22-24(35)23(34)20(25(36)30-15-17-9-10-18(28)13-21(17)29)16-33(22)31(4)27(32)12-11-19(14-27)40(5,38-7-2)39-8-3/h9-10,13,16,19,35H,5-8,11-12,14-15H2,1-4H3,(H,30,36).

What are the key properties of 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[diethoxy(methylidene)-λ5-phosphanyl]-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is sourced from PubChem (CID 158139053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).