[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C20H17F2N3O3S — CID 57410924

IUPAC[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(F)c2F)c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-6-3-7-17(18(16)22)24-19-14-5-2-1-4-13(14)15(12-23-19)20(26)25-8-10-29(27,28)11-9-25/h1-7,12H,8-11H2,(H,23,24)
InChIKeyVPCRTZOLMAPYQG-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.13
Rot. Bonds3

About [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 57410924) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID57410924
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(F)c2F)c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H17F2N3O3S/c21-16-6-3-7-17(18(16)22)24-19-14-5-2-1-4-13(14)15(12-23-19)20(26)25-8-10-29(27,28)11-9-25/h1-7,12H,8-11H2,(H,23,24)
InChIKeyVPCRTZOLMAPYQG-UHFFFAOYSA-N
XLogP3.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 57410924) is [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cnc(Nc2cccc(F)c2F)c2ccccc12)N1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is VPCRTZOLMAPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-16-6-3-7-17(18(16)22)24-19-14-5-2-1-4-13(14)15(12-23-19)20(26)25-8-10-29(27,28)11-9-25/h1-7,12H,8-11H2,(H,23,24).
What are the key properties of [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 417.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-difluoroanilino)isoquinolin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 57410924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).