(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride

C23H27ClFN3O3S — CID 162325660

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
SMILESCc1cc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)ccc1F.Cl
InChIInChI=1S/C23H26FN3O3S.ClH/c1-14-12-17(6-7-19(14)24)26-22-21-16-4-2-15(3-5-16)20(21)18(13-25-22)23(28)27-8-10-31(29,30)11-9-27;/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,25,26);1H
InChIKeyZIDFZRNYSBUTLU-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.32
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride (PubChem CID 162325660) has the molecular formula C23H27ClFN3O3S and a molecular weight of 480.01 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
PubChem CID162325660
Molecular FormulaC23H27ClFN3O3S
Molecular Weight480.01 g/mol
Exact Mass479.14
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
SMILESCc1cc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)ccc1F.Cl
InChIInChI=1S/C23H26FN3O3S.ClH/c1-14-12-17(6-7-19(14)24)26-22-21-16-4-2-15(3-5-16)20(21)18(13-25-22)23(28)27-8-10-31(29,30)11-9-27;/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,25,26);1H
InChIKeyZIDFZRNYSBUTLU-UHFFFAOYSA-N
XLogP4.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride with MolForge

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325676
[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 161326320
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone
CID 56651000
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 68868926
[4-(4-fluoro-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063945
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(3-methoxyanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]methanone;hydrochloride
CID 159526649
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
5-amino-6-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 81439977
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
(4-amino-6-methyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81243379
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105384993

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride (CID 162325660) is (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride is Cc1cc(Nc2ncc(C(=O)N3CCS(=O)(=O)CC3)c3c2C2CCC3CC2)ccc1F.Cl.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride?
The InChIKey is ZIDFZRNYSBUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S.ClH/c1-14-12-17(6-7-19(14)24)26-22-21-16-4-2-15(3-5-16)20(21)18(13-25-22)23(28)27-8-10-31(29,30)11-9-27;/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,25,26);1H.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride?
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride has a molecular weight of 480.01 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride is sourced from PubChem (CID 162325660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).