1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone

C39H46F6N2O7 — CID 138548900

About 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone

1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 138548900) has the molecular formula C39H46F6N2O7 and a molecular weight of 768.79 g/mol. Its IUPAC name is 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 138548900
• Molecular Formula: C39H46F6N2O7
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.32
• IUPAC Name: 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone
• SMILES: COc1ccc(C[C@@H]2N(C(=O)C(F)(F)F)CC[C@@]3(Oc4cc(CC[C@@H]5N(C(=O)C(F)(F)F)CC[C@]67CCCC[C@]56O7)ccc4OC)CCCC[C@]23O)cc1
• InChI: InChI=1S/C39H46F6N2O7/c1-51-27-11-7-26(8-12-27)24-31-36(50)17-5-3-15-34(36,19-21-47(31)33(49)39(43,44)45)53-29-23-25(9-13-28(29)52-2)10-14-30-37-18-6-4-16-35(37,54-37)20-22-46(30)32(48)38(40,41)42/h7-9,11-13,23,30-31,50H,3-6,10,14-22,24H2,1-2H3/t30-,31-,34-,35+,36-,37-/m0/s1
• InChIKey: RDLTZSPATWJPFK-JJCJFURFSA-N
• XLogP: 6.71
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone (CID 138548900) is 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone is COc1ccc(C[C@@H]2N(C(=O)C(F)(F)F)CC[C@@]3(Oc4cc(CC[C@@H]5N(C(=O)C(F)(F)F)CC[C@]67CCCC[C@]56O7)ccc4OC)CCCC[C@]23O)cc1.

What is the InChIKey of 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is RDLTZSPATWJPFK-JJCJFURFSA-N. The full InChI is InChI=1S/C39H46F6N2O7/c1-51-27-11-7-26(8-12-27)24-31-36(50)17-5-3-15-34(36,19-21-47(31)33(49)39(43,44)45)53-29-23-25(9-13-28(29)52-2)10-14-30-37-18-6-4-16-35(37,54-37)20-22-46(30)32(48)38(40,41)42/h7-9,11-13,23,30-31,50H,3-6,10,14-22,24H2,1-2H3/t30-,31-,34-,35+,36-,37-/m0/s1.

What are the key properties of 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone?

1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 768.79 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 138548900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).