tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H36F4N2O5 — CID 140774269

About tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 140774269) has the molecular formula C29H36F4N2O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 140774269
• Molecular Formula: C29H36F4N2O5
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.26
• IUPAC Name: tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCOc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1
• InChI: InChI=1S/C29H36F4N2O5/c1-7-39-19-8-9-20-17(12-19)10-11-35(27(37)40-28(2,3)4)25(20)26(36)34-18-13-21(30)24(22(31)14-18)29(5,6)16-38-15-23(32)33/h8-9,12-14,23,25H,7,10-11,15-16H2,1-6H3,(H,34,36)/t25-/m1/s1
• InChIKey: YNGKFPWGOYWAIJ-RUZDIDTESA-N
• XLogP: 6.40
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 140774269) is tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1.

What is the InChIKey of tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YNGKFPWGOYWAIJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36F4N2O5/c1-7-39-19-8-9-20-17(12-19)10-11-35(27(37)40-28(2,3)4)25(20)26(36)34-18-13-21(30)24(22(31)14-18)29(5,6)16-38-15-23(32)33/h8-9,12-14,23,25H,7,10-11,15-16H2,1-6H3,(H,34,36)/t25-/m1/s1.

What are the key properties of tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 568.61 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 140774269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).