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

C24H27F2N5O6 — CID 118183422

IUPACethyl 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
SMILESCCOC(=O)N1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn1N2C
InChIInChI=1S/C24H27F2N5O6/c1-4-30-22(35)18-20(33)19(32)16(21(34)27-11-14-6-7-15(25)10-17(14)26)12-31(18)28(3)24(30)8-9-29(13-24)23(36)37-5-2/h6-7,10,12,33H,4-5,8-9,11,13H2,1-3H3,(H,27,34)
InChIKeyJQSKXUGEZSMVGU-UHFFFAOYSA-N
MW519.51 g/mol
LogP1.36
Rot. Bonds5

About 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

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 (PubChem CID 118183422) has the molecular formula C24H27F2N5O6 and a molecular weight of 519.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118183422
Molecular FormulaC24H27F2N5O6
Molecular Weight519.51 g/mol
Exact Mass519.19
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn1N2C
InChIInChI=1S/C24H27F2N5O6/c1-4-30-22(35)18-20(33)19(32)16(21(34)27-11-14-6-7-15(25)10-17(14)26)12-31(18)28(3)24(30)8-9-29(13-24)23(36)37-5-2/h6-7,10,12,33H,4-5,8-9,11,13H2,1-3H3,(H,27,34)
InChIKeyJQSKXUGEZSMVGU-UHFFFAOYSA-N
XLogP1.36
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
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
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-7-carboxamide
CID 122660389
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
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 170037645
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn1N2C.
What is the InChIKey of 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?
The InChIKey is JQSKXUGEZSMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O6/c1-4-30-22(35)18-20(33)19(32)16(21(34)27-11-14-6-7-15(25)10-17(14)26)12-31(18)28(3)24(30)8-9-29(13-24)23(36)37-5-2/h6-7,10,12,33H,4-5,8-9,11,13H2,1-3H3,(H,27,34).
What are the key properties of 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?
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 has a molecular weight of 519.51 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118183422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).