3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H48F2N4O7 — CID 146567377

IUPAC3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCC5(O)CC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)cc(OC(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N4O7/c47-45(48)59-39-24-32(22-31-27-52(44(56)42(31)39)38-14-15-40(54)49-43(38)55)51-20-18-50(19-21-51)17-16-46(57)25-35(26-46)58-34-10-6-29(7-11-34)41-36(28-4-2-1-3-5-28)12-8-30-23-33(53)9-13-37(30)41/h1-7,9-11,13,22-24,35-36,38,41,45,53,57H,8,12,14-21,25-27H2,(H,49,54,55)/t35?,36-,38?,41+,46?/m1/s1
InChIKeyYRJPETCBADSGPD-JINVQNFPSA-N
MW806.91 g/mol
LogP6.10
Rot. Bonds11

About 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567377) has the molecular formula C46H48F2N4O7 and a molecular weight of 806.91 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567377
Molecular FormulaC46H48F2N4O7
Molecular Weight806.91 g/mol
Exact Mass806.35
IUPAC Name3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCC5(O)CC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)cc(OC(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C46H48F2N4O7/c47-45(48)59-39-24-32(22-31-27-52(44(56)42(31)39)38-14-15-40(54)49-43(38)55)51-20-18-50(19-21-51)17-16-46(57)25-35(26-46)58-34-10-6-29(7-11-34)41-36(28-4-2-1-3-5-28)12-8-30-23-33(53)9-13-37(30)41/h1-7,9-11,13,22-24,35-36,38,41,45,53,57H,8,12,14-21,25-27H2,(H,49,54,55)/t35?,36-,38?,41+,46?/m1/s1
InChIKeyYRJPETCBADSGPD-JINVQNFPSA-N
XLogP6.10
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]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 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567377) is 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCC5(O)CC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)cc(OC(F)F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YRJPETCBADSGPD-JINVQNFPSA-N. The full InChI is InChI=1S/C46H48F2N4O7/c47-45(48)59-39-24-32(22-31-27-52(44(56)42(31)39)38-14-15-40(54)49-43(38)55)51-20-18-50(19-21-51)17-16-46(57)25-35(26-46)58-34-10-6-29(7-11-34)41-36(28-4-2-1-3-5-28)12-8-30-23-33(53)9-13-37(30)41/h1-7,9-11,13,22-24,35-36,38,41,45,53,57H,8,12,14-21,25-27H2,(H,49,54,55)/t35?,36-,38?,41+,46?/m1/s1.
What are the key properties of 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 806.91 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).