1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H15FN2O5S — CID 119258279

IUPAC1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H15FN2O5S/c18-17(16(22)23)7-8-19(10-17)14(21)9-20-12-5-1-3-11-4-2-6-13(15(11)12)26(20,24)25/h1-6H,7-10H2,(H,22,23)
InChIKeyPZHYHGXURLSQBG-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.37
Rot. Bonds3

About 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258279) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258279
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H15FN2O5S/c18-17(16(22)23)7-8-19(10-17)14(21)9-20-12-5-1-3-11-4-2-6-13(15(11)12)26(20,24)25/h1-6H,7-10H2,(H,22,23)
InChIKeyPZHYHGXURLSQBG-UHFFFAOYSA-N
XLogP1.37
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258279) is 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is PZHYHGXURLSQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c18-17(16(22)23)7-8-19(10-17)14(21)9-20-12-5-1-3-11-4-2-6-13(15(11)12)26(20,24)25/h1-6H,7-10H2,(H,22,23).
What are the key properties of 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).