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

C23H26F2N4O6 — CID 118183426

IUPACN-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
SMILESCOCCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C)C12CCOC2
InChIInChI=1S/C23H26F2N4O6/c1-27-23(6-9-35-13-23)28(7-3-8-34-2)22(33)18-20(31)19(30)16(12-29(18)27)21(32)26-11-14-4-5-15(24)10-17(14)25/h4-5,10,12,31H,3,6-9,11,13H2,1-2H3,(H,26,32)
InChIKeyGGZXPHUKAVHEEW-UHFFFAOYSA-N
MW492.48 g/mol
LogP0.94
Rot. Bonds7

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

N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (PubChem CID 118183426) has the molecular formula C23H26F2N4O6 and a molecular weight of 492.48 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
PubChem CID118183426
Molecular FormulaC23H26F2N4O6
Molecular Weight492.48 g/mol
Exact Mass492.18
IUPAC NameN-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
SMILESCOCCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C)C12CCOC2
InChIInChI=1S/C23H26F2N4O6/c1-27-23(6-9-35-13-23)28(7-3-8-34-2)22(33)18-20(31)19(30)16(12-29(18)27)21(32)26-11-14-4-5-15(24)10-17(14)25/h4-5,10,12,31H,3,6-9,11,13H2,1-2H3,(H,26,32)
InChIKeyGGZXPHUKAVHEEW-UHFFFAOYSA-N
XLogP0.94
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide with MolForge

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Related Compounds

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
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
(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]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
[2-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 167067853
N-[(2,4-difluorophenyl)methyl]-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183492
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
ethyl 7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-5-hydroxy-1-methyl-4,6-dioxospiro[pyrido[2,1-f][1,2,4]triazine-2,3'-pyrrolidine]-1'-carboxylate
CID 118183422
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
(1S,2R,5R)-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 90245011
2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid
CID 167067945
N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183459

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (CID 118183426) is N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is COCCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2N(C)C12CCOC2.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The InChIKey is GGZXPHUKAVHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O6/c1-27-23(6-9-35-13-23)28(7-3-8-34-2)22(33)18-20(31)19(30)16(12-29(18)27)21(32)26-11-14-4-5-15(24)10-17(14)25/h4-5,10,12,31H,3,6-9,11,13H2,1-2H3,(H,26,32).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is sourced from PubChem (CID 118183426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).