(3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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

C50H54FN5O6 — CID 170729195

About (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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 170729195) has the molecular formula C50H54FN5O6 and a molecular weight of 840.01 g/mol. Its IUPAC name is (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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: 170729195
• Molecular Formula: C50H54FN5O6
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.41
• IUPAC Name: (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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)cc1N1CCC2(CC1)CC(CN1CCN3c4ccc5c(c4OC[C@H]3C1)CN([C@H]1CCC(=O)NC1=O)C5=O)C2
• InChI: InChI=1S/C50H54FN5O6/c1-61-44-22-38(46-35(31-5-3-2-4-6-31)9-7-32-21-34(57)8-10-36(32)46)40(51)23-43(44)54-17-15-50(16-18-54)24-30(25-50)26-53-19-20-55-33(27-53)29-62-47-39-28-56(42-13-14-45(58)52-48(42)59)49(60)37(39)11-12-41(47)55/h2-6,8,10-12,21-23,30,33,35,42,46,57H,7,9,13-20,24-29H2,1H3,(H,52,58,59)/t33-,35-,42+,46+/m1/s1
• InChIKey: YYYWLDIZFQAEKZ-ASNBHQMDSA-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 (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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 170729195) is (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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)cc1N1CCC2(CC1)CC(CN1CCN3c4ccc5c(c4OC[C@H]3C1)CN([C@H]1CCC(=O)NC1=O)C5=O)C2.

What is the InChIKey of (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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 YYYWLDIZFQAEKZ-ASNBHQMDSA-N. The full InChI is InChI=1S/C50H54FN5O6/c1-61-44-22-38(46-35(31-5-3-2-4-6-31)9-7-32-21-34(57)8-10-36(32)46)40(51)23-43(44)54-17-15-50(16-18-54)24-30(25-50)26-53-19-20-55-33(27-53)29-62-47-39-28-56(42-13-14-45(58)52-48(42)59)49(60)37(39)11-12-41(47)55/h2-6,8,10-12,21-23,30,33,35,42,46,57H,7,9,13-20,24-29H2,1H3,(H,52,58,59)/t33-,35-,42+,46+/m1/s1.

What are the key properties of (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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 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 (3S)-3-[(7R)-5-[[7-[5-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenyl]-7-azaspiro[3.5]nonan-2-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 170729195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).