3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C50H54FN5O6 — CID 170729956

About 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170729956) has the molecular formula C50H54FN5O6 and a molecular weight of 840.01 g/mol. Its IUPAC name is 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• PubChem CID: 170729956
• Molecular Formula: C50H54FN5O6
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.41
• IUPAC Name: 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OC[C@@H]4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C50H54FN5O6/c1-61-44-23-42(40(51)21-39(44)47-36(31-5-3-2-4-6-31)9-7-32-19-35(57)8-10-37(32)47)54-15-13-50(14-16-54)24-30(25-50)26-53-17-18-55-34(28-53)29-62-45-22-38-33(20-43(45)55)27-56(49(38)60)41-11-12-46(58)52-48(41)59/h2-6,8,10,19-23,30,34,36,41,47,57H,7,9,11-18,24-29H2,1H3,(H,52,58,59)/t34-,36+,41?,47-/m0/s1
• InChIKey: BWNRWYVBCNDBDY-BOABNUQMSA-N
• XLogP: 6.74
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.01
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170729956) is 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OC[C@@H]4C2)C(=O)N(C2CCC(=O)NC2=O)C6)C3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.

What is the InChIKey of 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The InChIKey is BWNRWYVBCNDBDY-BOABNUQMSA-N. The full InChI is InChI=1S/C50H54FN5O6/c1-61-44-23-42(40(51)21-39(44)47-36(31-5-3-2-4-6-31)9-7-32-19-35(57)8-10-37(32)47)54-15-13-50(14-16-54)24-30(25-50)26-53-17-18-55-34(28-53)29-62-45-22-38-33(20-43(45)55)27-56(49(38)60)41-11-12-46(58)52-48(41)59/h2-6,8,10,19-23,30,34,36,41,47,57H,7,9,11-18,24-29H2,1H3,(H,52,58,59)/t34-,36+,41?,47-/m0/s1.

What are the key properties of 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 840.01 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).