3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

C20H18ClF3N4O4S — CID 88903877

IUPAC3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESC=C(F)c1c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C20H18ClF3N4O4S/c1-11(22)16-13(8-12(21)9-14(16)27-4-6-32-7-5-27)19-18(29)17-20(26-3-2-25-17)28(10-15(23)24)33(19,30)31/h2-3,8-9,15,29H,1,4-7,10H2
InChIKeyPPCMOXNPMFJYLS-UHFFFAOYSA-N
MW502.90 g/mol
LogP3.71
Rot. Bonds5

About 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 88903877) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID88903877
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC Name3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESC=C(F)c1c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1
InChIInChI=1S/C20H18ClF3N4O4S/c1-11(22)16-13(8-12(21)9-14(16)27-4-6-32-7-5-27)19-18(29)17-20(26-3-2-25-17)28(10-15(23)24)33(19,30)31/h2-3,8-9,15,29H,1,4-7,10H2
InChIKeyPPCMOXNPMFJYLS-UHFFFAOYSA-N
XLogP3.71
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623730
7-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-(2,2-difluoroethyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 87379890
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 87379934
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 87384757
7-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-5-(2,2-difluoroethyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 88901299
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 88901328
7-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 123240165
3-[5-Chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 162589640

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 88903877) is 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is C=C(F)c1c(C2=C(O)c3nccnc3N(CC(F)F)S2(=O)=O)cc(Cl)cc1N1CCOCC1.
What is the InChIKey of 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is PPCMOXNPMFJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4S/c1-11(22)16-13(8-12(21)9-14(16)27-4-6-32-7-5-27)19-18(29)17-20(26-3-2-25-17)28(10-15(23)24)33(19,30)31/h2-3,8-9,15,29H,1,4-7,10H2.
What are the key properties of 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 502.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 88903877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).