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

C23H21FN4O4S — CID 91065424

IUPAC(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESO=C1C(C2=NS(=O)(=O)c3cccnc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C23H21FN4O4S/c24-15-7-3-12(4-8-15)11-28-19-14-6-5-13(10-14)17(19)20(29)18(23(28)30)22-26-21-16(2-1-9-25-21)33(31,32)27-22/h1-4,7-9,13-14,17-19H,5-6,10-11H2,(H,25,26,27)/t13-,14+,17+,18?,19-/m0/s1
InChIKeyDOEMEGGFEXGNEC-KAKFFSKPSA-N
MW468.51 g/mol
LogP2.38
Rot. Bonds3

About (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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 91065424) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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 CID91065424
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESO=C1C(C2=NS(=O)(=O)c3cccnc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C23H21FN4O4S/c24-15-7-3-12(4-8-15)11-28-19-14-6-5-13(10-14)17(19)20(29)18(23(28)30)22-26-21-16(2-1-9-25-21)33(31,32)27-22/h1-4,7-9,13-14,17-19H,5-6,10-11H2,(H,25,26,27)/t13-,14+,17+,18?,19-/m0/s1
InChIKeyDOEMEGGFEXGNEC-KAKFFSKPSA-N
XLogP2.38
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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 91065424) is (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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 O=C1C(C2=NS(=O)(=O)c3cccnc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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 DOEMEGGFEXGNEC-KAKFFSKPSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c24-15-7-3-12(4-8-15)11-28-19-14-6-5-13(10-14)17(19)20(29)18(23(28)30)22-26-21-16(2-1-9-25-21)33(31,32)27-22/h1-4,7-9,13-14,17-19H,5-6,10-11H2,(H,25,26,27)/t13-,14+,17+,18?,19-/m0/s1.
What are the key properties of (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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-(1,1-dioxo-4H-pyrido[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 468.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[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 91065424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).