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

C29H30FN3O4 — CID 166468901

IUPAC1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCCC[C@@H]5N5CC(c6cccc(F)c6)C5)ccc4C3=O)CC1C2
InChIInChI=1S/C29H30FN3O4/c30-21-5-3-4-17(10-21)20-14-32(15-20)24-6-1-2-7-25(24)37-22-8-9-23-18(11-22)16-33(27(23)35)29-12-19(13-29)26(34)31-28(29)36/h3-5,8-11,19-20,24-25H,1-2,6-7,12-16H2,(H,31,34,36)/t19?,24-,25-,29?/m0/s1
InChIKeyZEQMCSZYRVXYQW-UQKARQJCSA-N
MW503.57 g/mol
LogP3.38
Rot. Bonds5

About 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]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]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 166468901) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]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]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID166468901
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCCC[C@@H]5N5CC(c6cccc(F)c6)C5)ccc4C3=O)CC1C2
InChIInChI=1S/C29H30FN3O4/c30-21-5-3-4-17(10-21)20-14-32(15-20)24-6-1-2-7-25(24)37-22-8-9-23-18(11-22)16-33(27(23)35)29-12-19(13-29)26(34)31-28(29)36/h3-5,8-11,19-20,24-25H,1-2,6-7,12-16H2,(H,31,34,36)/t19?,24-,25-,29?/m0/s1
InChIKeyZEQMCSZYRVXYQW-UQKARQJCSA-N
XLogP3.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.38
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]cyclohexyl]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]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 166468901) is 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]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]cyclohexyl]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]cyclohexyl]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]5CCCC[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]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is ZEQMCSZYRVXYQW-UQKARQJCSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-21-5-3-4-17(10-21)20-14-32(15-20)24-6-1-2-7-25(24)37-22-8-9-23-18(11-22)16-33(27(23)35)29-12-19(13-29)26(34)31-28(29)36/h3-5,8-11,19-20,24-25H,1-2,6-7,12-16H2,(H,31,34,36)/t19?,24-,25-,29?/m0/s1.
What are the key properties of 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]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]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 503.57 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 1-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 166468901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).