1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one

C47H52FN3O5 — CID 170729296

About 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one

1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (PubChem CID 170729296) has the molecular formula C47H52FN3O5 and a molecular weight of 757.95 g/mol. Its IUPAC name is 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• PubChem CID: 170729296
• Molecular Formula: C47H52FN3O5
• Molecular Weight: 757.95 g/mol
• Exact Mass: 757.39
• IUPAC Name: 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one
• SMILES: COc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4cc(OC)c4c2CNC4=O)C3)c(F)cc1C1c2ccc(O)cc2CCC1c1ccccc1
• InChI: InChI=1S/C47H52FN3O5/c1-54-40-23-39(38(48)21-35(40)42-33(30-6-4-3-5-7-30)10-8-31-20-32(52)9-11-34(31)42)51-18-12-46(13-19-51)24-29(25-46)27-50-16-14-47(15-17-50)28-56-44-36-26-49-45(53)43(36)41(55-2)22-37(44)47/h3-7,9,11,20-23,29,33,42,52H,8,10,12-19,24-28H2,1-2H3,(H,49,53)
• InChIKey: XDFNAWWDTMUWBF-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 83.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The IUPAC name of 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one (CID 170729296) is 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The canonical SMILES for 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is COc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4cc(OC)c4c2CNC4=O)C3)c(F)cc1C1c2ccc(O)cc2CCC1c1ccccc1.

What is the InChIKey of 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

The InChIKey is XDFNAWWDTMUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52FN3O5/c1-54-40-23-39(38(48)21-35(40)42-33(30-6-4-3-5-7-30)10-8-31-20-32(52)9-11-34(31)42)51-18-12-46(13-19-51)24-29(25-46)27-50-16-14-47(15-17-50)28-56-44-36-26-49-45(53)43(36)41(55-2)22-37(44)47/h3-7,9,11,20-23,29,33,42,52H,8,10,12-19,24-28H2,1-2H3,(H,49,53).

What are the key properties of 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one?

1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one has a molecular weight of 757.95 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[7-[2-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5-methoxyspiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one is sourced from PubChem (CID 170729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).