(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine

C22H21F4N3O4S — CID 135125166

IUPAC(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4c(cn3)OCCO4)ccc2F)C(F)(F)S1(=O)=O
InChIInChI=1S/C22H21F4N3O4S/c1-20(2)19(27)29-21(3,22(25,26)34(20,30)31)13-8-12(4-5-14(13)23)9-15(24)16-10-17-18(11-28-16)33-7-6-32-17/h4-5,8-11H,6-7H2,1-3H3,(H2,27,29)/b15-9-/t21-/m1/s1
InChIKeyISINGNQBVRWZCL-WHIQYKQFSA-N
MW499.49 g/mol
LogP3.83
Rot. Bonds3

About (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine

(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine (PubChem CID 135125166) has the molecular formula C22H21F4N3O4S and a molecular weight of 499.49 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine
PubChem CID135125166
Molecular FormulaC22H21F4N3O4S
Molecular Weight499.49 g/mol
Exact Mass499.12
IUPAC Name(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4c(cn3)OCCO4)ccc2F)C(F)(F)S1(=O)=O
InChIInChI=1S/C22H21F4N3O4S/c1-20(2)19(27)29-21(3,22(25,26)34(20,30)31)13-8-12(4-5-14(13)23)9-15(24)16-10-17-18(11-28-16)33-7-6-32-17/h4-5,8-11H,6-7H2,1-3H3,(H2,27,29)/b15-9-/t21-/m1/s1
InChIKeyISINGNQBVRWZCL-WHIQYKQFSA-N
XLogP3.83
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine (CID 135125166) is (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cc4c(cn3)OCCO4)ccc2F)C(F)(F)S1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine?
The InChIKey is ISINGNQBVRWZCL-WHIQYKQFSA-N. The full InChI is InChI=1S/C22H21F4N3O4S/c1-20(2)19(27)29-21(3,22(25,26)34(20,30)31)13-8-12(4-5-14(13)23)9-15(24)16-10-17-18(11-28-16)33-7-6-32-17/h4-5,8-11H,6-7H2,1-3H3,(H2,27,29)/b15-9-/t21-/m1/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine?
(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine has a molecular weight of 499.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine is sourced from PubChem (CID 135125166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).