7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

C22H19F4N5O3S2 — CID 168888924

IUPAC7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5(=O)=O)n3)c(F)cc2C1
InChIInChI=1S/C22H19F4N5O3S2/c1-31-4-2-11-7-15(14(23)6-12(11)10-31)29-21-28-9-13(22(24,25)26)18(30-21)16-8-17-19(35-16)20(32)27-3-5-36(17,33)34/h6-9H,2-5,10H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyRNNYBPDTADFEGU-UHFFFAOYSA-N
MW541.55 g/mol
LogP3.61
Rot. Bonds3

About 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888924) has the molecular formula C22H19F4N5O3S2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888924
Molecular FormulaC22H19F4N5O3S2
Molecular Weight541.55 g/mol
Exact Mass541.09
IUPAC Name7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5(=O)=O)n3)c(F)cc2C1
InChIInChI=1S/C22H19F4N5O3S2/c1-31-4-2-11-7-15(14(23)6-12(11)10-31)29-21-28-9-13(22(24,25)26)18(30-21)16-8-17-19(35-16)20(32)27-3-5-36(17,33)34/h6-9H,2-5,10H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyRNNYBPDTADFEGU-UHFFFAOYSA-N
XLogP3.61
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (CID 168888924) is 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)NCCS5(=O)=O)n3)c(F)cc2C1.
What is the InChIKey of 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is RNNYBPDTADFEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S2/c1-31-4-2-11-7-15(14(23)6-12(11)10-31)29-21-28-9-13(22(24,25)26)18(30-21)16-8-17-19(35-16)20(32)27-3-5-36(17,33)34/h6-9H,2-5,10H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 541.55 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(7-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).