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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H32F3N5O3S2 — CID 168888864

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)-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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888864) has the molecular formula C30H32F3N5O3S2 and a molecular weight of 631.75 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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168888864
• Molecular Formula: C30H32F3N5O3S2
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.19
• IUPAC Name: 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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4)n1)CCN(CC1COC1)C2
• InChI: InChI=1S/C30H32F3N5O3S2/c1-2-18-7-20-12-37(11-17-13-40-14-17)4-3-19(20)8-23(18)35-29-34-10-22(30(31,32)33)26(36-29)24-9-25-27(43-24)28(39)38(5-6-42-25)21-15-41-16-21/h7-10,17,21H,2-6,11-16H2,1H3,(H,34,35,36)
• InChIKey: RYHXXNUZRIUDQM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888864) 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)-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)-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)-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)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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is RYHXXNUZRIUDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3S2/c1-2-18-7-20-12-37(11-17-13-40-14-17)4-3-19(20)8-23(18)35-29-34-10-22(30(31,32)33)26(36-29)24-9-25-27(43-24)28(39)38(5-6-42-25)21-15-41-16-21/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)-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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 631.75 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).