3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30FN3O4 — CID 166468796

IUPAC3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H30FN3O4/c29-20-5-3-4-17(12-20)19-14-31(15-19)23-6-1-2-7-25(23)36-21-8-9-22-18(13-21)16-32(28(22)35)24-10-11-26(33)30-27(24)34/h3-5,8-9,12-13,19,23-25H,1-2,6-7,10-11,14-16H2,(H,30,33,34)/t23-,24?,25-/m0/s1
InChIKeyYGNCHKSHVAJENZ-PFIFLBKHSA-N
MW491.56 g/mol
LogP3.38
Rot. Bonds5

About 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166468796) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166468796
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H30FN3O4/c29-20-5-3-4-17(12-20)19-14-31(15-19)23-6-1-2-7-25(23)36-21-8-9-22-18(13-21)16-32(28(22)35)24-10-11-26(33)30-27(24)34/h3-5,8-9,12-13,19,23-25H,1-2,6-7,10-11,14-16H2,(H,30,33,34)/t23-,24?,25-/m0/s1
InChIKeyYGNCHKSHVAJENZ-PFIFLBKHSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166468796) is 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YGNCHKSHVAJENZ-PFIFLBKHSA-N. The full InChI is InChI=1S/C28H30FN3O4/c29-20-5-3-4-17(12-20)19-14-31(15-19)23-6-1-2-7-25(23)36-21-8-9-22-18(13-21)16-32(28(22)35)24-10-11-26(33)30-27(24)34/h3-5,8-9,12-13,19,23-25H,1-2,6-7,10-11,14-16H2,(H,30,33,34)/t23-,24?,25-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166468796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).