(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

C20H23F3N2O3S — CID 154601223

IUPAC(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)C3CCOC3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C20H23F3N2O3S/c1-19(17-4-6-20(11-21,18(24)25-19)29(17,26)27)14-8-12(2-3-15(14)22)9-16(23)13-5-7-28-10-13/h2-3,8-9,13,17H,4-7,10-11H2,1H3,(H2,24,25)/b16-9-/t13?,17-,19+,20-/m0/s1
InChIKeySPLFNKQXQBICLZ-NSFVFAORSA-N
MW428.48 g/mol
LogP3.04
Rot. Bonds4

About (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 154601223) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.

Molecular Properties

Compound Name(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID154601223
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC[C@]1(c2cc(/C=C(\F)C3CCOC3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C20H23F3N2O3S/c1-19(17-4-6-20(11-21,18(24)25-19)29(17,26)27)14-8-12(2-3-15(14)22)9-16(23)13-5-7-28-10-13/h2-3,8-9,13,17H,4-7,10-11H2,1H3,(H2,24,25)/b16-9-/t13?,17-,19+,20-/m0/s1
InChIKeySPLFNKQXQBICLZ-NSFVFAORSA-N
XLogP3.04
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The IUPAC name of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 154601223) is (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.
What is the SMILES notation for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The canonical SMILES for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is C[C@]1(c2cc(/C=C(\F)C3CCOC3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O.
What is the InChIKey of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The InChIKey is SPLFNKQXQBICLZ-NSFVFAORSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-19(17-4-6-20(11-21,18(24)25-19)29(17,26)27)14-8-12(2-3-15(14)22)9-16(23)13-5-7-28-10-13/h2-3,8-9,13,17H,4-7,10-11H2,1H3,(H2,24,25)/b16-9-/t13?,17-,19+,20-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine has a molecular weight of 428.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(oxolan-3-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is sourced from PubChem (CID 154601223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).