4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine

C14H17FN4O2S — CID 118373462

IUPAC4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine
SMILESNc1cncc(F)c1C#C[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2
InChIInChI=1S/C14H17FN4O2S/c15-13-7-17-8-14(16)12(13)4-3-11-6-18-10-2-1-5-22(20,21)19(11)9-10/h7-8,10-11,18H,1-2,5-6,9,16H2/t10-,11+/m1/s1
InChIKeyCQXWOZGNBOQFDV-MNOVXSKESA-N
MW324.38 g/mol
LogP-0.08
Rot. Bonds

About 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine

4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine (PubChem CID 118373462) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine.

Molecular Properties

Compound Name4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine
PubChem CID118373462
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine
SMILESNc1cncc(F)c1C#C[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2
InChIInChI=1S/C14H17FN4O2S/c15-13-7-17-8-14(16)12(13)4-3-11-6-18-10-2-1-5-22(20,21)19(11)9-10/h7-8,10-11,18H,1-2,5-6,9,16H2/t10-,11+/m1/s1
InChIKeyCQXWOZGNBOQFDV-MNOVXSKESA-N
XLogP-0.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine?
The IUPAC name of 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine (CID 118373462) is 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine.
What is the SMILES notation for 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine?
The canonical SMILES for 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine is Nc1cncc(F)c1C#C[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2.
What is the InChIKey of 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine?
The InChIKey is CQXWOZGNBOQFDV-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17FN4O2S/c15-13-7-17-8-14(16)12(13)4-3-11-6-18-10-2-1-5-22(20,21)19(11)9-10/h7-8,10-11,18H,1-2,5-6,9,16H2/t10-,11+/m1/s1.
What are the key properties of 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine?
4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine has a molecular weight of 324.38 g/mol, XLogP of -0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethynyl]-5-fluoropyridin-3-amine is sourced from PubChem (CID 118373462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).