[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

C23H24F2N6O4S — CID 144863931

IUPAC[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCNC(=O)CC1)N2C
InChIInChI=1S/C23H24F2N6O4S/c1-29-22(35)18-20(34)19(33)14(11-31(18)30(2)23(29)6-5-17(32)28-8-7-23)21(27)36-16(26)9-12-3-4-13(24)10-15(12)25/h3-4,10-11,26-27,34H,5-9H2,1-2H3,(H,28,32)/b26-16+,27-21-
InChIKeyDRUKTHQVYVOZOV-SGIQSXFYSA-N
MW518.55 g/mol
LogP1.76
Rot. Bonds3

About [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate

[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (PubChem CID 144863931) has the molecular formula C23H24F2N6O4S and a molecular weight of 518.55 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
PubChem CID144863931
Molecular FormulaC23H24F2N6O4S
Molecular Weight518.55 g/mol
Exact Mass518.15
IUPAC Name[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCNC(=O)CC1)N2C
InChIInChI=1S/C23H24F2N6O4S/c1-29-22(35)18-20(34)19(33)14(11-31(18)30(2)23(29)6-5-17(32)28-8-7-23)21(27)36-16(26)9-12-3-4-13(24)10-15(12)25/h3-4,10-11,26-27,34H,5-9H2,1-2H3,(H,28,32)/b26-16+,27-21-
InChIKeyDRUKTHQVYVOZOV-SGIQSXFYSA-N
XLogP1.76
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123216432
[2-(2,4-difluorophenyl)-1-(5'-hydroxy-1'-methyl-4',6'-dioxo-3'-propylspiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidoyl)sulfanylethylidene]azanium
CID 144863925
[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123529840
ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
CID 123162146
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 137167216
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-ethyl-5'-hydroxy-1',3'-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252342
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
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-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
CID 144863949
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
CID 144651266
(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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate (CID 144863931) is [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate.
What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCNC(=O)CC1)N2C.
What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
The InChIKey is DRUKTHQVYVOZOV-SGIQSXFYSA-N. The full InChI is InChI=1S/C23H24F2N6O4S/c1-29-22(35)18-20(34)19(33)14(11-31(18)30(2)23(29)6-5-17(32)28-8-7-23)21(27)36-16(26)9-12-3-4-13(24)10-15(12)25/h3-4,10-11,26-27,34H,5-9H2,1-2H3,(H,28,32)/b26-16+,27-21-.
What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate?
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate has a molecular weight of 518.55 g/mol, XLogP of 1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate is sourced from PubChem (CID 144863931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).