(3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C47H50FN5O6 — CID 170729129

About (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

(3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170729129) has the molecular formula C47H50FN5O6 and a molecular weight of 799.94 g/mol. Its IUPAC name is (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• PubChem CID: 170729129
• Molecular Formula: C47H50FN5O6
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.37
• IUPAC Name: (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
• SMILES: COc1cc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)c(F)cc1N1CCC(CN2CCN3c4ccc5c(c4OC[C@H]3C2)CN([C@H]2CCC(=O)NC2=O)C5=O)CC1
• InChI: InChI=1S/C47H50FN5O6/c1-58-42-22-36(44-33(29-5-3-2-4-6-29)9-7-30-21-32(54)8-10-34(30)44)38(48)23-41(42)51-17-15-28(16-18-51)24-50-19-20-52-31(25-50)27-59-45-37-26-53(40-13-14-43(55)49-46(40)56)47(57)35(37)11-12-39(45)52/h2-6,8,10-12,21-23,28,31,33,40,44,54H,7,9,13-20,24-27H2,1H3,(H,49,55,56)/t31-,33-,40+,44+/m1/s1
• InChIKey: SXJUIMHAGAHYKQ-HGPMZJRJSA-N
• XLogP: 5.96
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	5.96
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 (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170729129) is (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is COc1cc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)c(F)cc1N1CCC(CN2CCN3c4ccc5c(c4OC[C@H]3C2)CN([C@H]2CCC(=O)NC2=O)C5=O)CC1.

What is the InChIKey of (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

The InChIKey is SXJUIMHAGAHYKQ-HGPMZJRJSA-N. The full InChI is InChI=1S/C47H50FN5O6/c1-58-42-22-36(44-33(29-5-3-2-4-6-29)9-7-30-21-32(54)8-10-34(30)44)38(48)23-41(42)51-17-15-28(16-18-51)24-50-19-20-52-31(25-50)27-59-45-37-26-53(40-13-14-43(55)49-46(40)56)47(57)35(37)11-12-39(45)52/h2-6,8,10-12,21-23,28,31,33,40,44,54H,7,9,13-20,24-27H2,1H3,(H,49,55,56)/t31-,33-,40+,44+/m1/s1.

What are the key properties of (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?

(3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 799.94 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(7R)-5-[[1-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).