(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23FN2O5 — CID 171069824

IUPAC(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CC(c2cc(F)c3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H23FN2O5/c1-27-20(28-2)12-5-10(6-12)11-7-13-9-23(19(26)17(13)14(21)8-11)15-3-4-16(24)22-18(15)25/h7-8,10,12,15,20H,3-6,9H2,1-2H3,(H,22,24,25)/t10?,12?,15-/m0/s1
InChIKeyMHCLUYSNZGOCQH-QHAMSDLMSA-N
MW390.41 g/mol
LogP1.70
Rot. Bonds5

About (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171069824) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171069824
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(OC)C1CC(c2cc(F)c3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C20H23FN2O5/c1-27-20(28-2)12-5-10(6-12)11-7-13-9-23(19(26)17(13)14(21)8-11)15-3-4-16(24)22-18(15)25/h7-8,10,12,15,20H,3-6,9H2,1-2H3,(H,22,24,25)/t10?,12?,15-/m0/s1
InChIKeyMHCLUYSNZGOCQH-QHAMSDLMSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137919
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
3-[4-fluoro-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206397
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841283
3-(4-bromo-6-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342393
3-(4-fluoro-3-oxo-6-pyridin-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171545904
3-(6-chloro-4-methoxy-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)piperidine-2,6-dione
CID 168992609
3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920128
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171069824) is (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC(OC)C1CC(c2cc(F)c3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MHCLUYSNZGOCQH-QHAMSDLMSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-27-20(28-2)12-5-10(6-12)11-7-13-9-23(19(26)17(13)14(21)8-11)15-3-4-16(24)22-18(15)25/h7-8,10,12,15,20H,3-6,9H2,1-2H3,(H,22,24,25)/t10?,12?,15-/m0/s1.
What are the key properties of (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 390.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[3-(dimethoxymethyl)cyclobutyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171069824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).