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

C30H32F3N5O5S2 — CID 168888569

IUPAC7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4(=O)=O)n1)CCN(CC1COC1)C2
InChIInChI=1S/C30H32F3N5O5S2/c1-2-18-7-20-12-37(11-17-13-42-14-17)4-3-19(20)8-23(18)35-29-34-10-22(30(31,32)33)26(36-29)24-9-25-27(44-24)28(39)38(21-15-43-16-21)5-6-45(25,40)41/h7-10,17,21H,2-6,11-16H2,1H3,(H,34,35,36)
InChIKeyJVLABAJDVLAKSS-UHFFFAOYSA-N
MW663.74 g/mol
LogP4.16
Rot. Bonds7

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

7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888569) has the molecular formula C30H32F3N5O5S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888569
Molecular FormulaC30H32F3N5O5S2
Molecular Weight663.74 g/mol
Exact Mass663.18
IUPAC Name7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4(=O)=O)n1)CCN(CC1COC1)C2
InChIInChI=1S/C30H32F3N5O5S2/c1-2-18-7-20-12-37(11-17-13-42-14-17)4-3-19(20)8-23(18)35-29-34-10-22(30(31,32)33)26(36-29)24-9-25-27(44-24)28(39)38(21-15-43-16-21)5-6-45(25,40)41/h7-10,17,21H,2-6,11-16H2,1H3,(H,34,35,36)
InChIKeyJVLABAJDVLAKSS-UHFFFAOYSA-N
XLogP4.16
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.74
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US20250144094, Example 241
CID 168888522
US20250144094, Example 208
CID 168888543
US20250144094, Example 276
CID 168888549
US20250144094, Example 368
CID 168888551
US20250144094, Example 301
CID 168888572
US20250144094, Example 352
CID 168888573
US20250144094, Example 314
CID 168888575
US20250144094, Example 374
CID 168888580
US20250144094, Example 280
CID 168888590
US20250144094, Example 192
CID 168888606
US20250144094, Example 335
CID 168888615
US20250144094, Example 317
CID 168888626

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888569) is 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4(=O)=O)n1)CCN(CC1COC1)C2.
What is the InChIKey of 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is JVLABAJDVLAKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O5S2/c1-2-18-7-20-12-37(11-17-13-42-14-17)4-3-19(20)8-23(18)35-29-34-10-22(30(31,32)33)26(36-29)24-9-25-27(44-24)28(39)38(21-15-43-16-21)5-6-45(25,40)41/h7-10,17,21H,2-6,11-16H2,1H3,(H,34,35,36).
What are the key properties of 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 663.74 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).