9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

C15H21FN4O4S — CID 118366673

IUPAC9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
SMILESNc1cncc(F)c1CCC1CN(C(=O)O)C2CCCS(=O)(=O)N1C2
InChIInChI=1S/C15H21FN4O4S/c16-13-6-18-7-14(17)12(13)4-3-11-8-19(15(21)22)10-2-1-5-25(23,24)20(11)9-10/h6-7,10-11H,1-5,8-9,17H2,(H,21,22)
InChIKeyBKOMRFUEKNIIAH-UHFFFAOYSA-N
MW372.42 g/mol
LogP0.89
Rot. Bonds3

About 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (PubChem CID 118366673) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.

Molecular Properties

Compound Name9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
PubChem CID118366673
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC Name9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
SMILESNc1cncc(F)c1CCC1CN(C(=O)O)C2CCCS(=O)(=O)N1C2
InChIInChI=1S/C15H21FN4O4S/c16-13-6-18-7-14(17)12(13)4-3-11-8-19(15(21)22)10-2-1-5-25(23,24)20(11)9-10/h6-7,10-11H,1-5,8-9,17H2,(H,21,22)
InChIKeyBKOMRFUEKNIIAH-UHFFFAOYSA-N
XLogP0.89
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The IUPAC name of 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (CID 118366673) is 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.
What is the SMILES notation for 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The canonical SMILES for 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is Nc1cncc(F)c1CCC1CN(C(=O)O)C2CCCS(=O)(=O)N1C2.
What is the InChIKey of 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The InChIKey is BKOMRFUEKNIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O4S/c16-13-6-18-7-14(17)12(13)4-3-11-8-19(15(21)22)10-2-1-5-25(23,24)20(11)9-10/h6-7,10-11H,1-5,8-9,17H2,(H,21,22).
What are the key properties of 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is sourced from PubChem (CID 118366673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).