1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione

C28H28FN3O4 — CID 166469225

IUPAC1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCC[C@@H]5N5CC(c6cccc(F)c6)C5)ccc4C3=O)CC1C2
InChIInChI=1S/C28H28FN3O4/c29-20-4-1-3-16(9-20)19-13-31(14-19)23-5-2-6-24(23)36-21-7-8-22-17(10-21)15-32(26(22)34)28-11-18(12-28)25(33)30-27(28)35/h1,3-4,7-10,18-19,23-24H,2,5-6,11-15H2,(H,30,33,35)/t18?,23-,24-,28?/m0/s1
InChIKeyVYZZCJGEWQSQBG-GGTKOGOXSA-N
MW489.55 g/mol
LogP2.99
Rot. Bonds5

About 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione

1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 166469225) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID166469225
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCC[C@@H]5N5CC(c6cccc(F)c6)C5)ccc4C3=O)CC1C2
InChIInChI=1S/C28H28FN3O4/c29-20-4-1-3-16(9-20)19-13-31(14-19)23-5-2-6-24(23)36-21-7-8-22-17(10-21)15-32(26(22)34)28-11-18(12-28)25(33)30-27(28)35/h1,3-4,7-10,18-19,23-24H,2,5-6,11-15H2,(H,30,33,35)/t18?,23-,24-,28?/m0/s1
InChIKeyVYZZCJGEWQSQBG-GGTKOGOXSA-N
XLogP2.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 166469225) is 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione is O=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCC[C@@H]5N5CC(c6cccc(F)c6)C5)ccc4C3=O)CC1C2.
What is the InChIKey of 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is VYZZCJGEWQSQBG-GGTKOGOXSA-N. The full InChI is InChI=1S/C28H28FN3O4/c29-20-4-1-3-16(9-20)19-13-31(14-19)23-5-2-6-24(23)36-21-7-8-22-17(10-21)15-32(26(22)34)28-11-18(12-28)25(33)30-27(28)35/h1,3-4,7-10,18-19,23-24H,2,5-6,11-15H2,(H,30,33,35)/t18?,23-,24-,28?/m0/s1.
What are the key properties of 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 489.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 166469225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).