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

C20H23F3N2O3S — CID 135126444

IUPAC(1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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)C3CCCO3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C20H23F3N2O3S/c1-19(17-6-7-20(11-21,18(24)25-19)29(17,26)27)13-9-12(4-5-14(13)22)10-15(23)16-3-2-8-28-16/h4-5,9-10,16-17H,2-3,6-8,11H2,1H3,(H2,24,25)/b15-10+/t16?,17-,19+,20-/m0/s1
InChIKeyCNCHXAPMGRCDFK-FFIUSHDYSA-N
MW428.48 g/mol
LogP3.19
Rot. Bonds4

About (1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 135126444) 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-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID135126444
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name(1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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)C3CCCO3)ccc2F)N=C(N)[C@@]2(CF)CC[C@@H]1S2(=O)=O
InChIInChI=1S/C20H23F3N2O3S/c1-19(17-6-7-20(11-21,18(24)25-19)29(17,26)27)13-9-12(4-5-14(13)22)10-15(23)16-3-2-8-28-16/h4-5,9-10,16-17H,2-3,6-8,11H2,1H3,(H2,24,25)/b15-10+/t16?,17-,19+,20-/m0/s1
InChIKeyCNCHXAPMGRCDFK-FFIUSHDYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 135126444) is (1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-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)C3CCCO3)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-[(E)-2-fluoro-2-(oxolan-2-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 CNCHXAPMGRCDFK-FFIUSHDYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-19(17-6-7-20(11-21,18(24)25-19)29(17,26)27)13-9-12(4-5-14(13)22)10-15(23)16-3-2-8-28-16/h4-5,9-10,16-17H,2-3,6-8,11H2,1H3,(H2,24,25)/b15-10+/t16?,17-,19+,20-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[2-fluoro-5-[(E)-2-fluoro-2-(oxolan-2-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-[(E)-2-fluoro-2-(oxolan-2-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 3.19, 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-[(E)-2-fluoro-2-(oxolan-2-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 135126444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).