7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one

C23H22F3N5O2S — CID 168889420

IUPAC7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)OCCNC4=O)n1)CN(C)C2
InChIInChI=1S/C23H22F3N5O2S/c1-3-12-6-13-10-31(2)11-14(13)7-17(12)29-22-28-9-16(23(24,25)26)19(30-22)18-8-15-20(32)27-4-5-33-21(15)34-18/h6-9H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyYVADSPGCNSCZQH-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.60
Rot. Bonds4

About 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one

7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one (PubChem CID 168889420) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one
PubChem CID168889420
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)OCCNC4=O)n1)CN(C)C2
InChIInChI=1S/C23H22F3N5O2S/c1-3-12-6-13-10-31(2)11-14(13)7-17(12)29-22-28-9-16(23(24,25)26)19(30-22)18-8-15-20(32)27-4-5-33-21(15)34-18/h6-9H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyYVADSPGCNSCZQH-UHFFFAOYSA-N
XLogP4.60
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168888751
N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 170570179
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
6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine
CID 168889054
5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 168889352
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-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
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
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
6-chloro-2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,3-dihydroisoindol-5-amine
CID 170570009
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-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[2,3-b][1,4,5]oxathiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 168888694

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one (CID 168889420) is 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)OCCNC4=O)n1)CN(C)C2.
What is the InChIKey of 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one?
The InChIKey is YVADSPGCNSCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-3-12-6-13-10-31(2)11-14(13)7-17(12)29-22-28-9-16(23(24,25)26)19(30-22)18-8-15-20(32)27-4-5-33-21(15)34-18/h6-9H,3-5,10-11H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one?
7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one has a molecular weight of 489.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6-ethyl-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-2H-thieno[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 168889420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).