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

C49H52FN5O5 — CID 170729416

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

(3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 170729416) has the molecular formula C49H52FN5O5 and a molecular weight of 809.98 g/mol. Its IUPAC name is (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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: (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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: 170729416
• Molecular Formula: C49H52FN5O5
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.40
• IUPAC Name: (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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: O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CC5(CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6F)CC5)C3)CCN42)C(=O)N1
• InChI: InChI=1S/C49H52FN5O5/c50-40-21-33(46-37(31-4-2-1-3-5-31)9-6-32-20-36(56)8-10-38(32)46)7-11-41(40)53-16-14-49(15-17-53)24-30(25-49)26-52-18-19-54-35(28-52)29-60-44-23-39-34(22-43(44)54)27-55(48(39)59)42-12-13-45(57)51-47(42)58/h1-5,7-8,10-11,20-23,30,35,37,42,46,56H,6,9,12-19,24-29H2,(H,51,57,58)/t35-,37-,42-,46+/m0/s1
• InChIKey: AWFFIPTVEXTYLA-QHWKDJSGSA-N
• XLogP: 6.73
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 170729416) is (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CC5(CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6F)CC5)C3)CCN42)C(=O)N1.

What is the InChIKey of (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 AWFFIPTVEXTYLA-QHWKDJSGSA-N. The full InChI is InChI=1S/C49H52FN5O5/c50-40-21-33(46-37(31-4-2-1-3-5-31)9-6-32-20-36(56)8-10-38(32)46)7-11-41(40)53-16-14-49(15-17-53)24-30(25-49)26-52-18-19-54-35(28-52)29-60-44-23-39-34(22-43(44)54)27-55(48(39)59)42-12-13-45(57)51-47(42)58/h1-5,7-8,10-11,20-23,30,35,37,42,46,56H,6,9,12-19,24-29H2,(H,51,57,58)/t35-,37-,42-,46+/m0/s1.

What are the key properties of (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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?

(3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 809.98 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-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 170729416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).