(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H51FN4O5 — CID 134579832

IUPAC(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(C5CC6CC(F)(COc7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN4O5/c49-48(29-58-39-11-6-31(7-12-39)45-40(30-4-2-1-3-5-30)13-8-32-25-38(54)10-15-41(32)45)26-33-22-37(23-34(33)27-48)52-20-18-51(19-21-52)36-9-14-42-35(24-36)28-53(47(42)57)43-16-17-44(55)50-46(43)56/h1-7,9-12,14-15,24-25,33-34,37,40,43,45,54H,8,13,16-23,26-29H2,(H,50,55,56)/t33?,34?,37?,40-,43-,45+,48?/m1/s1
InChIKeyOFTNTQSCIASIHA-IAUGCNJZSA-N
MW782.96 g/mol
LogP7.11
Rot. Bonds8

About (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579832) has the molecular formula C48H51FN4O5 and a molecular weight of 782.96 g/mol. Its IUPAC name is (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579832
Molecular FormulaC48H51FN4O5
Molecular Weight782.96 g/mol
Exact Mass782.38
IUPAC Name(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(N4CCN(C5CC6CC(F)(COc7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H51FN4O5/c49-48(29-58-39-11-6-31(7-12-39)45-40(30-4-2-1-3-5-30)13-8-32-25-38(54)10-15-41(32)45)26-33-22-37(23-34(33)27-48)52-20-18-51(19-21-52)36-9-14-42-35(24-36)28-53(47(42)57)43-16-17-44(55)50-46(43)56/h1-7,9-12,14-15,24-25,33-34,37,40,43,45,54H,8,13,16-23,26-29H2,(H,50,55,56)/t33?,34?,37?,40-,43-,45+,48?/m1/s1
InChIKeyOFTNTQSCIASIHA-IAUGCNJZSA-N
XLogP7.11
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579832) is (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3cc(N4CCN(C5CC6CC(F)(COc7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6C5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OFTNTQSCIASIHA-IAUGCNJZSA-N. The full InChI is InChI=1S/C48H51FN4O5/c49-48(29-58-39-11-6-31(7-12-39)45-40(30-4-2-1-3-5-30)13-8-32-25-38(54)10-15-41(32)45)26-33-22-37(23-34(33)27-48)52-20-18-51(19-21-52)36-9-14-42-35(24-36)28-53(47(42)57)43-16-17-44(55)50-46(43)56/h1-7,9-12,14-15,24-25,33-34,37,40,43,45,54H,8,13,16-23,26-29H2,(H,50,55,56)/t33?,34?,37?,40-,43-,45+,48?/m1/s1.
What are the key properties of (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 782.96 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[4-[5-fluoro-5-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134579832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).