(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H29FN4O4 — CID 167303175

IUPAC(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccncc5F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29FN4O4/c28-21-12-29-10-9-19(21)17-13-31(14-17)22-3-1-2-4-24(22)36-18-5-6-20-16(11-18)15-32(27(20)35)23-7-8-25(33)30-26(23)34/h5-6,9-12,17,22-24H,1-4,7-8,13-15H2,(H,30,33,34)/t22-,23+,24+/m0/s1
InChIKeyBNXRVTJVUKUWEW-RBZQAINGSA-N
MW492.55 g/mol
LogP2.77
Rot. Bonds5

About (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303175) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167303175
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccncc5F)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29FN4O4/c28-21-12-29-10-9-19(21)17-13-31(14-17)22-3-1-2-4-24(22)36-18-5-6-20-16(11-18)15-32(27(20)35)23-7-8-25(33)30-26(23)34/h5-6,9-12,17,22-24H,1-4,7-8,13-15H2,(H,30,33,34)/t22-,23+,24+/m0/s1
InChIKeyBNXRVTJVUKUWEW-RBZQAINGSA-N
XLogP2.77
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(1S,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469995
3-[6-[(1R,2S)-2-[3-(3-methyl-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303117
3-[6-[(1R,2R)-2-[3-(2,4-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306977
3-[3-oxo-6-[(1R,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469678
3-[3-oxo-6-[(1S,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303186
3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469567
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
3-[3-oxo-6-[(1R,2S)-2-(3-pyrimidin-5-ylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177087689
3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469334
3-[6-[(1S,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151612733
3-[6-[(1R,2R)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151612732
3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469709

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303175) is (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccncc5F)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BNXRVTJVUKUWEW-RBZQAINGSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-21-12-29-10-9-19(21)17-13-31(14-17)22-3-1-2-4-24(22)36-18-5-6-20-16(11-18)15-32(27(20)35)23-7-8-25(33)30-26(23)34/h5-6,9-12,17,22-24H,1-4,7-8,13-15H2,(H,30,33,34)/t22-,23+,24+/m0/s1.
What are the key properties of (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 492.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[(1R,2S)-2-[3-(3-fluoro-4-pyridinyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).