(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C25H26FN3O6S2 — CID 90745577

IUPAC(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCOC(OC)c1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H26FN3O6S2/c1-34-25(35-2)16-11-36-23-21(16)37(32,33)28-22(27-23)18-20(30)17-13-5-6-14(9-13)19(17)29(24(18)31)10-12-3-7-15(26)8-4-12/h3-4,7-8,11,13-14,17-19,25H,5-6,9-10H2,1-2H3,(H,27,28)/t13-,14+,17+,18?,19-/m0/s1
InChIKeyWTEIGNJOBFHORK-KAKFFSKPSA-N
MW547.63 g/mol
LogP3.33
Rot. Bonds6

About (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 90745577) has the molecular formula C25H26FN3O6S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID90745577
Molecular FormulaC25H26FN3O6S2
Molecular Weight547.63 g/mol
Exact Mass547.12
IUPAC Name(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCOC(OC)c1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H26FN3O6S2/c1-34-25(35-2)16-11-36-23-21(16)37(32,33)28-22(27-23)18-20(30)17-13-5-6-14(9-13)19(17)29(24(18)31)10-12-3-7-15(26)8-4-12/h3-4,7-8,11,13-14,17-19,25H,5-6,9-10H2,1-2H3,(H,27,28)/t13-,14+,17+,18?,19-/m0/s1
InChIKeyWTEIGNJOBFHORK-KAKFFSKPSA-N
XLogP3.33
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 90745577) is (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is COC(OC)c1csc2c1S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is WTEIGNJOBFHORK-KAKFFSKPSA-N. The full InChI is InChI=1S/C25H26FN3O6S2/c1-34-25(35-2)16-11-36-23-21(16)37(32,33)28-22(27-23)18-20(30)17-13-5-6-14(9-13)19(17)29(24(18)31)10-12-3-7-15(26)8-4-12/h3-4,7-8,11,13-14,17-19,25H,5-6,9-10H2,1-2H3,(H,27,28)/t13-,14+,17+,18?,19-/m0/s1.
What are the key properties of (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
(1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 547.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-5-[7-(dimethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 90745577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).