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

C23H21ClF3N5O3S2 — CID 168889226

IUPAC7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)cc2C1
InChIInChI=1S/C23H21ClF3N5O3S2/c1-31-4-3-12-8-16(15(24)7-13(12)11-31)29-22-28-10-14(23(25,26)27)19(30-22)17-9-18-20(36-17)21(33)32(2)5-6-37(18,34)35/h7-10H,3-6,11H2,1-2H3,(H,28,29,30)
InChIKeyKQBKFUKEYKBCJX-UHFFFAOYSA-N
MW572.03 g/mol
LogP4.47
Rot. Bonds3

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

7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889226) has the molecular formula C23H21ClF3N5O3S2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168889226
Molecular FormulaC23H21ClF3N5O3S2
Molecular Weight572.03 g/mol
Exact Mass571.07
IUPAC Name7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)cc2C1
InChIInChI=1S/C23H21ClF3N5O3S2/c1-31-4-3-12-8-16(15(24)7-13(12)11-31)29-22-28-10-14(23(25,26)27)19(30-22)17-9-18-20(36-17)21(33)32(2)5-6-37(18,34)35/h7-10H,3-6,11H2,1-2H3,(H,28,29,30)
InChIKeyKQBKFUKEYKBCJX-UHFFFAOYSA-N
XLogP4.47
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.03
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[2-[[7-chloro-2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889607
7-[2-[(7-chloro-2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclobutyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888787
7-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889055
7-[2-[(7-ethyl-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 168888820
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
CID 170569802
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889079
4-methyl-7-[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888965
7-chloro-2-methyl-N-[4-(3-methyl-1,5-dioxo-2,4-dihydrothieno[2,3-f][1,5,3]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 170570240
7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317671
7-[2-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317560
7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-4-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888682
7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889190

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889226) is 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(Cl)cc2C1.
What is the InChIKey of 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is KQBKFUKEYKBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3S2/c1-31-4-3-12-8-16(15(24)7-13(12)11-31)29-22-28-10-14(23(25,26)27)19(30-22)17-9-18-20(36-17)21(33)32(2)5-6-37(18,34)35/h7-10H,3-6,11H2,1-2H3,(H,28,29,30).
What are the key properties of 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 572.03 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).