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

C30H30F3N5OS2 — CID 168889007

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

4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889007) has the molecular formula C30H30F3N5OS2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168889007
• Molecular Formula: C30H30F3N5OS2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.18
• IUPAC Name: 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: O=C1c2sc(-c3nc(Nc4cc5c(cc4C4CC4)CN(C4CC4)CC5)ncc3C(F)(F)F)cc2SCCN1C1CC1
• InChI: InChI=1S/C30H30F3N5OS2/c31-30(32,33)22-14-34-29(36-26(22)24-13-25-27(41-24)28(39)38(9-10-40-25)20-5-6-20)35-23-12-17-7-8-37(19-3-4-19)15-18(17)11-21(23)16-1-2-16/h11-14,16,19-20H,1-10,15H2,(H,34,35,36)
• InChIKey: WTQSHMZHPHSLHP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889007) is 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4cc5c(cc4C4CC4)CN(C4CC4)CC5)ncc3C(F)(F)F)cc2SCCN1C1CC1.

What is the InChIKey of 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is WTQSHMZHPHSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5OS2/c31-30(32,33)22-14-34-29(36-26(22)24-13-25-27(41-24)28(39)38(9-10-40-25)20-5-6-20)35-23-12-17-7-8-37(19-3-4-19)15-18(17)11-21(23)16-1-2-16/h11-14,16,19-20H,1-10,15H2,(H,34,35,36).

What are the key properties of 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 597.73 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).