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

C25H26FN3O6S2 — CID 91171588

IUPAC(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCOCOCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H26FN3O6S2/c1-34-12-35-10-16-11-36-24-22(16)37(32,33)28-23(27-24)19-21(30)18-14-4-5-15(8-14)20(18)29(25(19)31)9-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18-20H,4-5,8-10,12H2,1H3,(H,27,28)/t14-,15+,18?,19?,20?/m0/s1
InChIKeySXGVVTQNMILRJO-MOESFIOCSA-N
MW547.63 g/mol
LogP3.16
Rot. Bonds7

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

(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 91171588) has the molecular formula C25H26FN3O6S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID91171588
Molecular FormulaC25H26FN3O6S2
Molecular Weight547.63 g/mol
Exact Mass547.12
IUPAC Name(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCOCOCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H26FN3O6S2/c1-34-12-35-10-16-11-36-24-22(16)37(32,33)28-23(27-24)19-21(30)18-14-4-5-15(8-14)20(18)29(25(19)31)9-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18-20H,4-5,8-10,12H2,1H3,(H,27,28)/t14-,15+,18?,19?,20?/m0/s1
InChIKeySXGVVTQNMILRJO-MOESFIOCSA-N
XLogP3.16
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 91171588) is (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is COCOCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is SXGVVTQNMILRJO-MOESFIOCSA-N. The full InChI is InChI=1S/C25H26FN3O6S2/c1-34-12-35-10-16-11-36-24-22(16)37(32,33)28-23(27-24)19-21(30)18-14-4-5-15(8-14)20(18)29(25(19)31)9-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18-20H,4-5,8-10,12H2,1H3,(H,27,28)/t14-,15+,18?,19?,20?/m0/s1.
What are the key properties of (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
(1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 547.63 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 91171588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).