1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane

C35H41F5N2O2 — CID 164924417

About 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane

1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane (PubChem CID 164924417) has the molecular formula C35H41F5N2O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane.

Molecular Properties

• Compound Name: 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
• PubChem CID: 164924417
• Molecular Formula: C35H41F5N2O2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.31
• IUPAC Name: 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
• SMILES: CC.Fc1cc(OC2CC3(CCCNCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F
• InChI: InChI=1S/C33H35F5N2O2.C2H6/c34-28-16-25(42-26-18-32(19-26)10-4-12-39-13-11-32)17-29(35)30(28)31-27-8-7-24(41-20-22-5-2-1-3-6-22)15-23(27)9-14-40(31)21-33(36,37)38;1-2/h1-3,5-8,15-17,26,31,39H,4,9-14,18-21H2;1-2H3
• InChIKey: DMGYAFDYJMPRKA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?

The IUPAC name of 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane (CID 164924417) is 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane.

What is the SMILES notation for 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?

The canonical SMILES for 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane is CC.Fc1cc(OC2CC3(CCCNCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F.

What is the InChIKey of 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?

The InChIKey is DMGYAFDYJMPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5N2O2.C2H6/c34-28-16-25(42-26-18-32(19-26)10-4-12-39-13-11-32)17-29(35)30(28)31-27-8-7-24(41-20-22-5-2-1-3-6-22)15-23(27)9-14-40(31)21-33(36,37)38;1-2/h1-3,5-8,15-17,26,31,39H,4,9-14,18-21H2;1-2H3.

What are the key properties of 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane?

1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane has a molecular weight of 616.72 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane is sourced from PubChem (CID 164924417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).