3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

C27H36FN4O7P — CID 167067863

About 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (PubChem CID 167067863) has the molecular formula C27H36FN4O7P and a molecular weight of 578.58 g/mol. Its IUPAC name is 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

Molecular Properties

• Compound Name: 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
• PubChem CID: 167067863
• Molecular Formula: C27H36FN4O7P
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
• SMILES: CCOP(CCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3F)cn2N(C)C12CCOC2)OCC
• InChI: InChI=1S/C27H36FN4O7P/c1-5-38-40(39-6-2)13-7-11-31-26(36)22-24(34)23(33)20(16-32(22)30(4)27(31)10-12-37-17-27)25(35)29-15-19-9-8-18(3)14-21(19)28/h8-9,14,16,34H,5-7,10-13,15,17H2,1-4H3,(H,29,35)
• InChIKey: PVOJCCBZHVWYON-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
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'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The IUPAC name of 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (CID 167067863) is 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

What is the SMILES notation for 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The canonical SMILES for 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is CCOP(CCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3F)cn2N(C)C12CCOC2)OCC.

What is the InChIKey of 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

The InChIKey is PVOJCCBZHVWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN4O7P/c1-5-38-40(39-6-2)13-7-11-31-26(36)22-24(34)23(33)20(16-32(22)30(4)27(31)10-12-37-17-27)25(35)29-15-19-9-8-18(3)14-21(19)28/h8-9,14,16,34H,5-7,10-13,15,17H2,1-4H3,(H,29,35).

What are the key properties of 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?

3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is sourced from PubChem (CID 167067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).