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

C29H33F2N4O8P — CID 146554777

IUPAC3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid
SMILESCN1C(=O)C2=C(OCc3ccccc3)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN2N(CCCP(=O)(O)O)C12CCOC2
InChIInChI=1S/C29H33F2N4O8P/c1-33-28(38)24-26(43-17-19-6-3-2-4-7-19)25(36)22(27(37)32-15-20-8-9-21(30)14-23(20)31)16-34(24)35(11-5-13-44(39,40)41)29(33)10-12-42-18-29/h2-4,6-9,14,16,25,36H,5,10-13,15,17-18H2,1H3,(H,32,37)(H2,39,40,41)
InChIKeyRJSLLWRWOAEIJY-UHFFFAOYSA-N
MW634.57 g/mol
LogP1.94
Rot. Bonds10

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

3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid (PubChem CID 146554777) has the molecular formula C29H33F2N4O8P and a molecular weight of 634.57 g/mol. Its IUPAC name is 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid.

Molecular Properties

Compound Name3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid
PubChem CID146554777
Molecular FormulaC29H33F2N4O8P
Molecular Weight634.57 g/mol
Exact Mass634.20
IUPAC Name3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid
SMILESCN1C(=O)C2=C(OCc3ccccc3)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN2N(CCCP(=O)(O)O)C12CCOC2
InChIInChI=1S/C29H33F2N4O8P/c1-33-28(38)24-26(43-17-19-6-3-2-4-7-19)25(36)22(27(37)32-15-20-8-9-21(30)14-23(20)31)16-34(24)35(11-5-13-44(39,40)41)29(33)10-12-42-18-29/h2-4,6-9,14,16,25,36H,5,10-13,15,17-18H2,1H3,(H,32,37)(H2,39,40,41)
InChIKeyRJSLLWRWOAEIJY-UHFFFAOYSA-N
XLogP1.94
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.57
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 166862533
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
CID 140943020
(3S)-1'-(2-diethoxyphosphorylethyl)-N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 140943023
N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123538093
N-[(2,4-difluorophenyl)methyl]-2-(3-methoxypropyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxamide;ethane
CID 145096133
2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid
CID 167067890
N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130400210
N-[(2,4-difluorophenyl)methyl]-2-methyl-7,10-dioxo-9-phenylmethoxy-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 153440020
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid?
The IUPAC name of 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid (CID 146554777) is 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid.
What is the SMILES notation for 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid?
The canonical SMILES for 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid is CN1C(=O)C2=C(OCc3ccccc3)C(O)C(C(=O)NCc3ccc(F)cc3F)=CN2N(CCCP(=O)(O)O)C12CCOC2.
What is the InChIKey of 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid?
The InChIKey is RJSLLWRWOAEIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N4O8P/c1-33-28(38)24-26(43-17-19-6-3-2-4-7-19)25(36)22(27(37)32-15-20-8-9-21(30)14-23(20)31)16-34(24)35(11-5-13-44(39,40)41)29(33)10-12-42-18-29/h2-4,6-9,14,16,25,36H,5,10-13,15,17-18H2,1H3,(H,32,37)(H2,39,40,41).
What are the key properties of 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid?
3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid has a molecular weight of 634.57 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid is sourced from PubChem (CID 146554777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).