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

C19H29FN4O4S — CID 118366707

IUPACbutyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCCCCOC(=O)N1CC(CCc2c(N)cncc2F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C19H29FN4O4S/c1-2-3-8-28-19(25)23-12-15(6-7-16-17(20)10-22-11-18(16)21)24-13-14(23)5-4-9-29(24,26)27/h10-11,14-15H,2-9,12-13,21H2,1H3
InChIKeyGWEICOVNQZIHQQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.15
Rot. Bonds6

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

butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 118366707) has the molecular formula C19H29FN4O4S and a molecular weight of 428.53 g/mol. Its IUPAC name is butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Namebutyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID118366707
Molecular FormulaC19H29FN4O4S
Molecular Weight428.53 g/mol
Exact Mass428.19
IUPAC Namebutyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCCCCOC(=O)N1CC(CCc2c(N)cncc2F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C19H29FN4O4S/c1-2-3-8-28-19(25)23-12-15(6-7-16-17(20)10-22-11-18(16)21)24-13-14(23)5-4-9-29(24,26)27/h10-11,14-15H,2-9,12-13,21H2,1H3
InChIKeyGWEICOVNQZIHQQ-UHFFFAOYSA-N
XLogP2.15
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 118366707) is butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CCCCOC(=O)N1CC(CCc2c(N)cncc2F)N2CC1CCCS2(=O)=O.
What is the InChIKey of butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is GWEICOVNQZIHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O4S/c1-2-3-8-28-19(25)23-12-15(6-7-16-17(20)10-22-11-18(16)21)24-13-14(23)5-4-9-29(24,26)27/h10-11,14-15H,2-9,12-13,21H2,1H3.
What are the key properties of butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 118366707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).