3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H20FN3O5 — CID 146640438

IUPAC3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CC[C@@H](CO)C4)cc3C2O)C(=O)N1
InChIInChI=1S/C18H20FN3O5/c19-12-5-10-11(6-14(12)21-4-3-9(7-21)8-23)18(27)22(17(10)26)13-1-2-15(24)20-16(13)25/h5-6,9,13,18,23,27H,1-4,7-8H2,(H,20,24,25)/t9-,13?,18?/m1/s1
InChIKeyGDXVUGZOBCBNLQ-IMNAFSGVSA-N
MW377.37 g/mol
LogP-0.10
Rot. Bonds3

About 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146640438) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146640438
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CC[C@@H](CO)C4)cc3C2O)C(=O)N1
InChIInChI=1S/C18H20FN3O5/c19-12-5-10-11(6-14(12)21-4-3-9(7-21)8-23)18(27)22(17(10)26)13-1-2-15(24)20-16(13)25/h5-6,9,13,18,23,27H,1-4,7-8H2,(H,20,24,25)/t9-,13?,18?/m1/s1
InChIKeyGDXVUGZOBCBNLQ-IMNAFSGVSA-N
XLogP-0.10
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146640438) is 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CC[C@@H](CO)C4)cc3C2O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GDXVUGZOBCBNLQ-IMNAFSGVSA-N. The full InChI is InChI=1S/C18H20FN3O5/c19-12-5-10-11(6-14(12)21-4-3-9(7-21)8-23)18(27)22(17(10)26)13-1-2-15(24)20-16(13)25/h5-6,9,13,18,23,27H,1-4,7-8H2,(H,20,24,25)/t9-,13?,18?/m1/s1.
What are the key properties of 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 377.37 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146640438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).